6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide

C24H27FN8O3 — CID 70267829

IUPAC6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)c(OCCO)c2)cc(-c2nnn(CC3CCC(C#N)CC3)n2)n1
InChIInChI=1S/C24H27FN8O3/c1-15-28-20(23-30-32-33(31-23)14-17-4-2-16(12-26)3-5-17)11-21(29-15)24(35)27-13-18-6-7-19(25)22(10-18)36-9-8-34/h6-7,10-11,16-17,34H,2-5,8-9,13-14H2,1H3,(H,27,35)
InChIKeyZBHBVVISPSFCTL-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.21
Rot. Bonds9

About 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide

6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 70267829) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID70267829
Molecular FormulaC24H27FN8O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(F)c(OCCO)c2)cc(-c2nnn(CC3CCC(C#N)CC3)n2)n1
InChIInChI=1S/C24H27FN8O3/c1-15-28-20(23-30-32-33(31-23)14-17-4-2-16(12-26)3-5-17)11-21(29-15)24(35)27-13-18-6-7-19(25)22(10-18)36-9-8-34/h6-7,10-11,16-17,34H,2-5,8-9,13-14H2,1H3,(H,27,35)
InChIKeyZBHBVVISPSFCTL-UHFFFAOYSA-N
XLogP2.21
TPSA151.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
CID 143754080
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-(3-hydroxy-2-methylpropyl)tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 68774769
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[2-[[(2S)-morpholin-2-yl]methyl]tetrazol-5-yl]pyrimidine-4-carboxamide
CID 68777056
4-[2-[[4-(aminomethyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68744699
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268715
methyl (2S,5R)-5-[[5-[6-[(3-bromo-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylate
CID 90993165
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268221
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[2-[[4-(hydroxymethyl)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 68793626
4-[[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
CID 146156448
[2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 143754367

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide (CID 70267829) is 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)c(OCCO)c2)cc(-c2nnn(CC3CCC(C#N)CC3)n2)n1.
What is the InChIKey of 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is ZBHBVVISPSFCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-15-28-20(23-30-32-33(31-23)14-17-4-2-16(12-26)3-5-17)11-21(29-15)24(35)27-13-18-6-7-19(25)22(10-18)36-9-8-34/h6-7,10-11,16-17,34H,2-5,8-9,13-14H2,1H3,(H,27,35).
What are the key properties of 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 70267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).