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

C21H32N8O — CID 122182490

IUPAC(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
SMILESC[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)CC3CCC(N)CC3)n2)n[nH]1
InChIInChI=1S/C21H32N8O/c1-13-11-28(2)20(30)19(13)16-10-18(27-26-16)24-17-8-9-23-21(25-17)29(3)12-14-4-6-15(22)7-5-14/h8-10,13-15,19H,4-7,11-12,22H2,1-3H3,(H2,23,24,25,26,27)/t13-,14?,15?,19-/m0/s1
InChIKeyYPUMLBGKHOOAGO-URGFFDDHSA-N
MW412.54 g/mol
LogP2.09
Rot. Bonds6

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

(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one (PubChem CID 122182490) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
PubChem CID122182490
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
SMILESC[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)CC3CCC(N)CC3)n2)n[nH]1
InChIInChI=1S/C21H32N8O/c1-13-11-28(2)20(30)19(13)16-10-18(27-26-16)24-17-8-9-23-21(25-17)29(3)12-14-4-6-15(22)7-5-14/h8-10,13-15,19H,4-7,11-12,22H2,1-3H3,(H2,23,24,25,26,27)/t13-,14?,15?,19-/m0/s1
InChIKeyYPUMLBGKHOOAGO-URGFFDDHSA-N
XLogP2.09
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one (CID 122182490) is (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one is C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)CC3CCC(N)CC3)n2)n[nH]1.
What is the InChIKey of (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one?
The InChIKey is YPUMLBGKHOOAGO-URGFFDDHSA-N. The full InChI is InChI=1S/C21H32N8O/c1-13-11-28(2)20(30)19(13)16-10-18(27-26-16)24-17-8-9-23-21(25-17)29(3)12-14-4-6-15(22)7-5-14/h8-10,13-15,19H,4-7,11-12,22H2,1-3H3,(H2,23,24,25,26,27)/t13-,14?,15?,19-/m0/s1.
What are the key properties of (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one?
(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one has a molecular weight of 412.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 122182490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).