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

C26H29F2N5O3 — CID 67955050

IUPACN-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CC(C)C(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H29F2N5O3/c1-13-9-33(15(3)34)10-19(13)32-26(35)21-14(2)31-24-22(29-12-30-23(21)24)18-8-17(25(27)28)6-7-20(18)36-11-16-4-5-16/h6-8,12-13,16,19,25,31H,4-5,9-11H2,1-3H3,(H,32,35)
InChIKeyQIEQOCDZHFNTKL-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.26
Rot. Bonds7

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

N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955050) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955050
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CC(C)C(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H29F2N5O3/c1-13-9-33(15(3)34)10-19(13)32-26(35)21-14(2)31-24-22(29-12-30-23(21)24)18-8-17(25(27)28)6-7-20(18)36-11-16-4-5-16/h6-8,12-13,16,19,25,31H,4-5,9-11H2,1-3H3,(H,32,35)
InChIKeyQIEQOCDZHFNTKL-UHFFFAOYSA-N
XLogP4.26
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CC(C)C(NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C1.
What is the InChIKey of N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is QIEQOCDZHFNTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-13-9-33(15(3)34)10-19(13)32-26(35)21-14(2)31-24-22(29-12-30-23(21)24)18-8-17(25(27)28)6-7-20(18)36-11-16-4-5-16/h6-8,12-13,16,19,25,31H,4-5,9-11H2,1-3H3,(H,32,35).
What are the key properties of N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).