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

C27H31F2N5O4 — CID 67956157

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CC(C)C(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)
InChIKeyWWBRZRNZXNMHFC-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.88
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956157) 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-[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-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956157
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CC(C)C(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)
InChIKeyWWBRZRNZXNMHFC-UHFFFAOYSA-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

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Related Compounds

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
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955801
N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955050
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3R,4S)-4-fluoro-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955432
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955268
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R)-3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955363
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956339
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955479
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
[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
CID 67957066
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(3S,4R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955210
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956879

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[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-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956157) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[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-[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-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1CC(C)C(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-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WWBRZRNZXNMHFC-UHFFFAOYSA-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).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[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-[1-(2-methoxyacetyl)-4-methylpyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).