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

C20H30N8O — CID 122182486

IUPAC(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C20H30N8O/c1-27-10-8-15(19(27)29)16-11-18(26-25-16)23-17-7-9-22-20(24-17)28(2)12-13-3-5-14(21)6-4-13/h7,9,11,13-15H,3-6,8,10,12,21H2,1-2H3,(H2,22,23,24,25,26)/t13?,14?,15-/m1/s1
InChIKeyZDSMRCALKWRRFK-YMAMQOFZSA-N
MW398.52 g/mol
LogP1.84
Rot. Bonds6

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

(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 122182486) has the molecular formula C20H30N8O and a molecular weight of 398.52 g/mol. Its IUPAC name is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID122182486
Molecular FormulaC20H30N8O
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C20H30N8O/c1-27-10-8-15(19(27)29)16-11-18(26-25-16)23-17-7-9-22-20(24-17)28(2)12-13-3-5-14(21)6-4-13/h7,9,11,13-15H,3-6,8,10,12,21H2,1-2H3,(H2,22,23,24,25,26)/t13?,14?,15-/m1/s1
InChIKeyZDSMRCALKWRRFK-YMAMQOFZSA-N
XLogP1.84
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]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-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182487
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
US10022354, Example 197
CID 121279738
4-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 72044220
3-(Pyrimidin-2-ylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 72143548
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
CID 122182491

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one (CID 122182486) is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]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-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is CN1CC[C@H](c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O.
What is the InChIKey of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is ZDSMRCALKWRRFK-YMAMQOFZSA-N. The full InChI is InChI=1S/C20H30N8O/c1-27-10-8-15(19(27)29)16-11-18(26-25-16)23-17-7-9-22-20(24-17)28(2)12-13-3-5-14(21)6-4-13/h7,9,11,13-15H,3-6,8,10,12,21H2,1-2H3,(H2,22,23,24,25,26)/t13?,14?,15-/m1/s1.
What are the key properties of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 398.52 g/mol, XLogP of 1.84, 6 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-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122182486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).