4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C29H36FN5O3 — CID 67957138

About 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957138) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957138
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@H](C)C1
• InChI: InChI=1S/C29H36FN5O3/c1-5-22(36)34-19-9-10-20(16(3)12-19)35-29(37)23-17(4)33-28-26(23)31-14-32-27(28)24-21(38-13-18-7-8-18)11-6-15(2)25(24)30/h6,11,14,16,18-20,33H,5,7-10,12-13H2,1-4H3,(H,34,36)(H,35,37)/t16-,19+,20+/m1/s1
• InChIKey: GIVITGWERCVIMD-UXPWSPDFSA-N
• XLogP: 4.98
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957138) is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N[C@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)[C@H](C)C1.

What is the InChIKey of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is GIVITGWERCVIMD-UXPWSPDFSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-5-22(36)34-19-9-10-20(16(3)12-19)35-29(37)23-17(4)33-28-26(23)31-14-32-27(28)24-21(38-13-18-7-8-18)11-6-15(2)25(24)30/h6,11,14,16,18-20,33H,5,7-10,12-13H2,1-4H3,(H,34,36)(H,35,37)/t16-,19+,20+/m1/s1.

What are the key properties of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).