N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide

C96H98Cl8N18O14 — CID 158335532

About N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide (PubChem CID 158335532) has the molecular formula C96H98Cl8N18O14 and a molecular weight of 2011.58 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide
• PubChem CID: 158335532
• Molecular Formula: C96H98Cl8N18O14
• Molecular Weight: 2011.58 g/mol
• Exact Mass: 2006.50
• IUPAC Name: N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCNC[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cnc2n1.C=CC(=O)N[C@H]1C[C@@H](O)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C25H26Cl2N4O3.C24H25Cl2N5O3.C24H24Cl2N4O4.C23H23Cl2N5O4/c1-4-21(32)29-17-7-5-6-8-18(17)31-25-28-13-15-11-14(9-10-16(15)30-25)22-23(26)19(33-2)12-20(34-3)24(22)27;1-4-20(32)29-16-7-8-27-12-17(16)31-24-28-11-14-9-13(5-6-15(14)30-24)21-22(25)18(33-2)10-19(34-3)23(21)26;1-4-20(32)28-16-8-14(31)9-17(16)30-24-27-11-13-7-12(5-6-15(13)29-24)21-22(25)18(33-2)10-19(34-3)23(21)26;1-4-18(31)28-14-5-6-34-11-15(14)29-23-27-10-13-7-12(9-26-22(13)30-23)19-20(24)16(32-2)8-17(33-3)21(19)25/h4,9-13,17-18H,1,5-8H2,2-3H3,(H,29,32)(H,28,30,31);4-6,9-11,16-17,27H,1,7-8,12H2,2-3H3,(H,29,32)(H,28,30,31);4-7,10-11,14,16-17,31H,1,8-9H2,2-3H3,(H,28,32)(H,27,29,30);4,7-10,14-15H,1,5-6,11H2,2-3H3,(H,28,31)(H,26,27,29,30)/t17-,18+;16-,17+;14-,16+,17-;14-,15+/m0110/s1
• InChIKey: GQNMUAGXADTRQE-AQQDROPUSA-N
• XLogP: 17.83
• TPSA: 395.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2011.58
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide (CID 158335532) is N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCNC[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)cnc2n1.C=CC(=O)N[C@H]1C[C@@H](O)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide?

The InChIKey is GQNMUAGXADTRQE-AQQDROPUSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3.C24H25Cl2N5O3.C24H24Cl2N4O4.C23H23Cl2N5O4/c1-4-21(32)29-17-7-5-6-8-18(17)31-25-28-13-15-11-14(9-10-16(15)30-25)22-23(26)19(33-2)12-20(34-3)24(22)27;1-4-20(32)29-16-7-8-27-12-17(16)31-24-28-11-14-9-13(5-6-15(14)30-24)21-22(25)18(33-2)10-19(34-3)23(21)26;1-4-20(32)28-16-8-14(31)9-17(16)30-24-27-11-13-7-12(5-6-15(13)29-24)21-22(25)18(33-2)10-19(34-3)23(21)26;1-4-18(31)28-14-5-6-34-11-15(14)29-23-27-10-13-7-12(9-26-22(13)30-23)19-20(24)16(32-2)8-17(33-3)21(19)25/h4,9-13,17-18H,1,5-8H2,2-3H3,(H,29,32)(H,28,30,31);4-6,9-11,16-17,27H,1,7-8,12H2,2-3H3,(H,29,32)(H,28,30,31);4-7,10-11,14,16-17,31H,1,8-9H2,2-3H3,(H,28,32)(H,27,29,30);4,7-10,14-15H,1,5-6,11H2,2-3H3,(H,28,31)(H,26,27,29,30)/t17-,18+;16-,17+;14-,16+,17-;14-,15+/m0110/s1.

What are the key properties of N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide has a molecular weight of 2011.58 g/mol, XLogP of 17.83, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(1S,2R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]prop-2-enamide;N-[(1S,2R,4S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide;N-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 158335532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).