N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide

C27H37N7O2 — CID 59579814

IUPACN-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide
SMILESCc1cnc(-n2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C)n2)nc1C(=O)N1CCC[C@@H](N)C1
InChIInChI=1S/C27H37N7O2/c1-16-12-29-26(31-23(16)25(36)33-5-3-4-21(28)13-33)34-14-22(17(2)32-34)24(35)30-15-27-9-18-6-19(10-27)8-20(7-18)11-27/h12,14,18-21H,3-11,13,15,28H2,1-2H3,(H,30,35)/t18?,19?,20?,21-,27?/m1/s1
InChIKeyQPWGAWOJGYLENH-APOWOUSDSA-N
MW491.64 g/mol
LogP2.79
Rot. Bonds5

About N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide

N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide (PubChem CID 59579814) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide
PubChem CID59579814
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC NameN-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide
SMILESCc1cnc(-n2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C)n2)nc1C(=O)N1CCC[C@@H](N)C1
InChIInChI=1S/C27H37N7O2/c1-16-12-29-26(31-23(16)25(36)33-5-3-4-21(28)13-33)34-14-22(17(2)32-34)24(35)30-15-27-9-18-6-19(10-27)8-20(7-18)11-27/h12,14,18-21H,3-11,13,15,28H2,1-2H3,(H,30,35)/t18?,19?,20?,21-,27?/m1/s1
InChIKeyQPWGAWOJGYLENH-APOWOUSDSA-N
XLogP2.79
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantylmethyl)-3-amino-1-pyrimidin-2-ylpyrazole-4-carboxamide
CID 59579828
3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19498248
(3S)-N-(1-adamantylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96543593
N-(1-adamantylmethyl)-2-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 25096398
4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 19496253
[(3R)-3-aminopiperidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 124593909
(3-aminopiperidin-1-yl)-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119377405
[(3R)-3-aminopiperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 102983632
(3-aminopiperidin-1-yl)-(4-propylthiadiazol-5-yl)methanone
CID 65210383
[(3S)-3-aminopiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 129371396
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methanone
CID 119411305
[(3R)-3-aminopiperidin-1-yl]-(3-methylpyrazolo[1,5-a]pyridin-6-yl)methanone
CID 175901256

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide (CID 59579814) is N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide is Cc1cnc(-n2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C)n2)nc1C(=O)N1CCC[C@@H](N)C1.
What is the InChIKey of N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide?
The InChIKey is QPWGAWOJGYLENH-APOWOUSDSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-16-12-29-26(31-23(16)25(36)33-5-3-4-21(28)13-33)34-14-22(17(2)32-34)24(35)30-15-27-9-18-6-19(10-27)8-20(7-18)11-27/h12,14,18-21H,3-11,13,15,28H2,1-2H3,(H,30,35)/t18?,19?,20?,21-,27?/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide?
N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methylpyrimidin-2-yl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 59579814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).