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

C27H31F2N5O3 — CID 67955561

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

N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955561) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67955561
• Molecular Formula: C27H31F2N5O3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)N[C@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)C[C@H]1F
• InChI: InChI=1S/C27H31F2N5O3/c1-13-4-9-20(37-11-16-5-6-16)22(23(13)29)25-26-24(30-12-31-25)21(14(2)32-26)27(36)34-17-7-8-19(18(28)10-17)33-15(3)35/h4,9,12,16-19,32H,5-8,10-11H2,1-3H3,(H,33,35)(H,34,36)/t17-,18-,19+/m1/s1
• InChIKey: UHKCNGGELVUBBR-QRVBRYPASA-N
• XLogP: 4.29
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955561) is N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is UHKCNGGELVUBBR-QRVBRYPASA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-13-4-9-20(37-11-16-5-6-16)22(23(13)29)25-26-24(30-12-31-25)21(14(2)32-26)27(36)34-17-7-8-19(18(28)10-17)33-15(3)35/h4,9,12,16-19,32H,5-8,10-11H2,1-3H3,(H,33,35)(H,34,36)/t17-,18-,19+/m1/s1.

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

N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R,4S)-4-acetamido-3-fluorocyclohexyl]-4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).