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

C26H30FN5O4 — CID 50991245

IUPACN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)NC4CCN(C(C)=O)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C26H30FN5O4/c1-14-22(26(34)31-17-6-8-32(9-7-17)15(2)33)24-25(30-14)23(28-13-29-24)18-10-21(35-3)19(27)11-20(18)36-12-16-4-5-16/h10-11,13,16-17,30H,4-9,12H2,1-3H3,(H,31,34)
InChIKeySNLPMWYPWKPREB-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.61
Rot. Bonds7

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

N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50991245) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50991245
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)NC4CCN(C(C)=O)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C26H30FN5O4/c1-14-22(26(34)31-17-6-8-32(9-7-17)15(2)33)24-25(30-14)23(28-13-29-24)18-10-21(35-3)19(27)11-20(18)36-12-16-4-5-16/h10-11,13,16-17,30H,4-9,12H2,1-3H3,(H,31,34)
InChIKeySNLPMWYPWKPREB-UHFFFAOYSA-N
XLogP3.61
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-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-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50991245) is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cc(-c2ncnc3c(C(=O)NC4CCN(C(C)=O)CC4)c(C)[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is SNLPMWYPWKPREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-14-22(26(34)31-17-6-8-32(9-7-17)15(2)33)24-25(30-14)23(28-13-29-24)18-10-21(35-3)19(27)11-20(18)36-12-16-4-5-16/h10-11,13,16-17,30H,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-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50991245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).