(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid

C23H32N6O2 — CID 123519571

IUPAC(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](C(=O)O)C[C@H](C3CCCCC3)C2)n1
InChIInChI=1S/C23H32N6O2/c1-14-9-20(25-21-11-19(27-28-21)16-7-8-16)26-23(24-14)29-12-17(10-18(13-29)22(30)31)15-5-3-2-4-6-15/h9,11,15-18H,2-8,10,12-13H2,1H3,(H,30,31)(H2,24,25,26,27,28)/t17-,18-/m0/s1
InChIKeyFUDOELYDTUAUMQ-ROUUACIJSA-N
MW424.55 g/mol
LogP4.24
Rot. Bonds6

About (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid

(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 123519571) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID123519571
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](C(=O)O)C[C@H](C3CCCCC3)C2)n1
InChIInChI=1S/C23H32N6O2/c1-14-9-20(25-21-11-19(27-28-21)16-7-8-16)26-23(24-14)29-12-17(10-18(13-29)22(30)31)15-5-3-2-4-6-15/h9,11,15-18H,2-8,10,12-13H2,1H3,(H,30,31)(H2,24,25,26,27,28)/t17-,18-/m0/s1
InChIKeyFUDOELYDTUAUMQ-ROUUACIJSA-N
XLogP4.24
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-5-cyclohexyl-1-[4-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-2-yl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87094077
methyl 5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methyl-4,5-dihydropyrimidin-2-yl]piperidine-3-carboxylate
CID 90974154
tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate
CID 170133122
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;hydrochloride
CID 155195783
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[(1S)-2,2-dimethylcyclopropyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 170132228
N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525743
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-(3-propylpyrrolidin-1-yl)pyrimidin-4-amine
CID 169160087
[(1S,5S,6S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]-pyrrolidin-1-ylmethanone
CID 143415253
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851
tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 169170336
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 27477450
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 162002433

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid (CID 123519571) is (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](C(=O)O)C[C@H](C3CCCCC3)C2)n1.
What is the InChIKey of (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is FUDOELYDTUAUMQ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-14-9-20(25-21-11-19(27-28-21)16-7-8-16)26-23(24-14)29-12-17(10-18(13-29)22(30)31)15-5-3-2-4-6-15/h9,11,15-18H,2-8,10,12-13H2,1H3,(H,30,31)(H2,24,25,26,27,28)/t17-,18-/m0/s1.
What are the key properties of (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid?
(3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 424.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-cyclohexyl-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 123519571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).