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

C27H31F2N5O4 — CID 67956542

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1C[C@H](C)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C27H31F2N5O4/c1-14-9-34(21(35)12-37-3)10-19(14)33-27(36)22-15(2)32-25-23(30-13-31-24(22)25)18-8-17(26(28)29)6-7-20(18)38-11-16-4-5-16/h6-8,13-14,16,19,26,32H,4-5,9-12H2,1-3H3,(H,33,36)/t14-,19+/m0/s1
InChIKeyWWBRZRNZXNMHFC-IFXJQAMLSA-N
MW527.57 g/mol
LogP3.88
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956542) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956542
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1C[C@H](C)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C27H31F2N5O4/c1-14-9-34(21(35)12-37-3)10-19(14)33-27(36)22-15(2)32-25-23(30-13-31-24(22)25)18-8-17(26(28)29)6-7-20(18)38-11-16-4-5-16/h6-8,13-14,16,19,26,32H,4-5,9-12H2,1-3H3,(H,33,36)/t14-,19+/m0/s1
InChIKeyWWBRZRNZXNMHFC-IFXJQAMLSA-N
XLogP3.88
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956542) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1C[C@H](C)[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WWBRZRNZXNMHFC-IFXJQAMLSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-14-9-34(21(35)12-37-3)10-19(14)33-27(36)22-15(2)32-25-23(30-13-31-24(22)25)18-8-17(26(28)29)6-7-20(18)38-11-16-4-5-16/h6-8,13-14,16,19,26,32H,4-5,9-12H2,1-3H3,(H,33,36)/t14-,19+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4S)-1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).