4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H31F2N5O3 — CID 67957045

About 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957045) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 67957045
• Molecular Formula: C27H31F2N5O3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCC(=O)N1C[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C
• InChI: InChI=1S/C27H31F2N5O3/c1-4-21(35)34-11-18(9-14(34)2)33-27(36)22-15(3)32-25-23(30-13-31-24(22)25)19-10-17(26(28)29)7-8-20(19)37-12-16-5-6-16/h7-8,10,13-14,16,18,26,32H,4-6,9,11-12H2,1-3H3,(H,33,36)/t14-,18+/m1/s1
• InChIKey: KPATXXLLICALBR-KDOFPFPSSA-N
• XLogP: 4.79
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957045) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1C[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1C.

What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is KPATXXLLICALBR-KDOFPFPSSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-4-21(35)34-11-18(9-14(34)2)33-27(36)22-15(3)32-25-23(30-13-31-24(22)25)19-10-17(26(28)29)7-8-20(19)37-12-16-5-6-16/h7-8,10,13-14,16,18,26,32H,4-6,9,11-12H2,1-3H3,(H,33,36)/t14-,18+/m1/s1.

What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).