cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide

C104H119F5N32O5 — CID 158054034

About cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide

cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide (PubChem CID 158054034) has the molecular formula C104H119F5N32O5 and a molecular weight of 1992.30 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide
• PubChem CID: 158054034
• Molecular Formula: C104H119F5N32O5
• Molecular Weight: 1992.30 g/mol
• Exact Mass: 1991.00
• IUPAC Name: cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide
• SMILES: C=C(OC)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncncc23)ncc1F.CN[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1.O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)C1CC1.O=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)C1CCCCO1.O=C(N[C@H]1CCC[C@@H](Nc2nc(C3=CCc4ncncc43)ncc2F)C1)N1CCCC1
• InChI: InChI=1S/C22H26FN7O2.C22H26FN7O.C22H24FN5O.C21H23FN6O.C17H20FN7/c23-17-11-26-20(16-10-25-19-15(16)9-24-12-27-19)30-21(17)28-13-4-3-5-14(8-13)29-22(31)18-6-1-2-7-32-18;23-18-12-25-20(16-6-7-19-17(16)11-24-13-26-19)29-21(18)27-14-4-3-5-15(10-14)28-22(31)30-8-1-2-9-30;23-18-11-26-22(17-10-25-21-16(17)9-24-12-27-21)28-19(18)7-13-2-1-3-14(6-13)8-20(29)15-4-5-15;1-11(29-2)17-12-3-5-13(6-4-12)18(17)27-21-16(22)9-25-20(28-21)15-8-24-19-14(15)7-23-10-26-19;1-19-10-3-2-4-11(5-10)24-17-14(18)8-22-16(25-17)13-7-21-15-12(13)6-20-9-23-15/h9-14,18H,1-8H2,(H,29,31)(H,24,25,27)(H,26,28,30);6,11-15H,1-5,7-10H2,(H,28,31)(H,25,27,29);9-15H,1-8H2,(H,24,25,27);7-10,12-13,17-18H,1,3-6H2,2H3,(H,23,24,26)(H,25,27,28);6-11,19H,2-5H2,1H3,(H,20,21,23)(H,22,24,25)/t13-,14+,18?;14-,15+;13-,14+;12?,13?,17-,18-;10-,11+/m11100/s1
• InChIKey: FJVBWHWZRILOAB-AAMZXIAISA-N
• XLogP: 16.58
• TPSA: 478.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.30
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide?

The IUPAC name of cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide (CID 158054034) is cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide.

What is the SMILES notation for cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide?

The canonical SMILES for cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide is C=C(OC)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncncc23)ncc1F.CN[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1.O=C(C[C@H]1CCC[C@@H](Cc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)C1CC1.O=C(N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1)C1CCCCO1.O=C(N[C@H]1CCC[C@@H](Nc2nc(C3=CCc4ncncc43)ncc2F)C1)N1CCCC1.

What is the InChIKey of cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide?

The InChIKey is FJVBWHWZRILOAB-AAMZXIAISA-N. The full InChI is InChI=1S/C22H26FN7O2.C22H26FN7O.C22H24FN5O.C21H23FN6O.C17H20FN7/c23-17-11-26-20(16-10-25-19-15(16)9-24-12-27-19)30-21(17)28-13-4-3-5-14(8-13)29-22(31)18-6-1-2-7-32-18;23-18-12-25-20(16-6-7-19-17(16)11-24-13-26-19)29-21(18)27-14-4-3-5-15(10-14)28-22(31)30-8-1-2-9-30;23-18-11-26-22(17-10-25-21-16(17)9-24-12-27-21)28-19(18)7-13-2-1-3-14(6-13)8-20(29)15-4-5-15;1-11(29-2)17-12-3-5-13(6-4-12)18(17)27-21-16(22)9-25-20(28-21)15-8-24-19-14(15)7-23-10-26-19;1-19-10-3-2-4-11(5-10)24-17-14(18)8-22-16(25-17)13-7-21-15-12(13)6-20-9-23-15/h9-14,18H,1-8H2,(H,29,31)(H,24,25,27)(H,26,28,30);6,11-15H,1-5,7-10H2,(H,28,31)(H,25,27,29);9-15H,1-8H2,(H,24,25,27);7-10,12-13,17-18H,1,3-6H2,2H3,(H,23,24,26)(H,25,27,28);6-11,19H,2-5H2,1H3,(H,20,21,23)(H,22,24,25)/t13-,14+,18?;14-,15+;13-,14+;12?,13?,17-,18-;10-,11+/m11100/s1.

What are the key properties of cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide?

cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide has a molecular weight of 1992.30 g/mol, XLogP of 16.58, 24 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-N-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;N-[(1S,3R)-3-[[2-(7H-cyclopenta[d]pyrimidin-5-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;1-cyclopropyl-2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]ethanone;5-fluoro-N-[(2S,3S)-3-(1-methoxyethenyl)-2-bicyclo[2.2.2]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]oxane-2-carboxamide is sourced from PubChem (CID 158054034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).