N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O3 — CID 67956197

IUPACN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C)c(F)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H30FN5O3/c1-14-10-19(21(11-20(14)27)35-12-17-4-5-17)23-25-24(29-13-28-23)22(15(2)30-25)26(34)31-18-6-8-32(9-7-18)16(3)33/h10-11,13,17-18,30H,4-9,12H2,1-3H3,(H,31,34)
InChIKeySDHPNEJWBLGEKI-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.91
Rot. Bonds6

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

N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956197) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956197
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C)c(F)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H30FN5O3/c1-14-10-19(21(11-20(14)27)35-12-17-4-5-17)23-25-24(29-13-28-23)22(15(2)30-25)26(34)31-18-6-8-32(9-7-18)16(3)33/h10-11,13,17-18,30H,4-9,12H2,1-3H3,(H,31,34)
InChIKeySDHPNEJWBLGEKI-UHFFFAOYSA-N
XLogP3.91
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956197) is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C)c(F)cc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is SDHPNEJWBLGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-14-10-19(21(11-20(14)27)35-12-17-4-5-17)23-25-24(29-13-28-23)22(15(2)30-25)26(34)31-18-6-8-32(9-7-18)16(3)33/h10-11,13,17-18,30H,4-9,12H2,1-3H3,(H,31,34).
What are the key properties of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).