(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one

C21H32N8O — CID 122182487

IUPAC(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCCN(CC1CCC(N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
InChIInChI=1S/C21H32N8O/c1-3-29(13-14-4-6-15(22)7-5-14)21-23-10-8-18(25-21)24-19-12-17(26-27-19)16-9-11-28(2)20(16)30/h8,10,12,14-16H,3-7,9,11,13,22H2,1-2H3,(H2,23,24,25,26,27)/t14?,15?,16-/m1/s1
InChIKeyXQFLBDFFGHEFGF-UYSNPLJNSA-N
MW412.54 g/mol
LogP2.23
Rot. Bonds7

About (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 122182487) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID122182487
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCCN(CC1CCC(N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
InChIInChI=1S/C21H32N8O/c1-3-29(13-14-4-6-15(22)7-5-14)21-23-10-8-18(25-21)24-19-12-17(26-27-19)16-9-11-28(2)20(16)30/h8,10,12,14-16H,3-7,9,11,13,22H2,1-2H3,(H2,23,24,25,26,27)/t14?,15?,16-/m1/s1
InChIKeyXQFLBDFFGHEFGF-UYSNPLJNSA-N
XLogP2.23
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

N~2~-[(Trans-4-Aminocyclohexyl)methyl]-N~4~-(3-Cyclopropyl-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine
CID 91809513
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182485
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182486
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
CID 122182488
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
CID 122182489
(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
CID 122182490
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 11510922
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 11677236
US9518060, Example A8
CID 25156024
4-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 72044220
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
CID 122182491
5-cyclopropyl-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-1H-pyrazole-3-carboxamide
CID 91923176

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (CID 122182487) is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is CCN(CC1CCC(N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1.
What is the InChIKey of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is XQFLBDFFGHEFGF-UYSNPLJNSA-N. The full InChI is InChI=1S/C21H32N8O/c1-3-29(13-14-4-6-15(22)7-5-14)21-23-10-8-18(25-21)24-19-12-17(26-27-19)16-9-11-28(2)20(16)30/h8,10,12,14-16H,3-7,9,11,13,22H2,1-2H3,(H2,23,24,25,26,27)/t14?,15?,16-/m1/s1.
What are the key properties of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 412.54 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122182487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).