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

C21H32N8O — CID 122182489

IUPAC(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
SMILESCCN1CC[C@H](c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C21H32N8O/c1-3-29-11-9-16(20(29)30)17-12-19(27-26-17)24-18-8-10-23-21(25-18)28(2)13-14-4-6-15(22)7-5-14/h8,10,12,14-16H,3-7,9,11,13,22H2,1-2H3,(H2,23,24,25,26,27)/t14?,15?,16-/m1/s1
InChIKeyOFBJDUJZLIENIO-UYSNPLJNSA-N
MW412.54 g/mol
LogP2.23
Rot. Bonds7

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

(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one (PubChem CID 122182489) 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-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
PubChem CID122182489
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
SMILESCCN1CC[C@H](c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C21H32N8O/c1-3-29-11-9-16(20(29)30)17-12-19(27-26-17)24-18-8-10-23-21(25-18)28(2)13-14-4-6-15(22)7-5-14/h8,10,12,14-16H,3-7,9,11,13,22H2,1-2H3,(H2,23,24,25,26,27)/t14?,15?,16-/m1/s1
InChIKeyOFBJDUJZLIENIO-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

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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-ethylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one (CID 122182489) is (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-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-ethylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one is CCN1CC[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-ethylpyrrolidin-2-one?
The InChIKey is OFBJDUJZLIENIO-UYSNPLJNSA-N. The full InChI is InChI=1S/C21H32N8O/c1-3-29-11-9-16(20(29)30)17-12-19(27-26-17)24-18-8-10-23-21(25-18)28(2)13-14-4-6-15(22)7-5-14/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-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one?
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-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-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one is sourced from PubChem (CID 122182489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).