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

C22H34N8O — CID 122182491

IUPAC3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
SMILESCN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C22H34N8O/c1-22(2)13-30(4)20(31)19(22)16-11-18(28-27-16)25-17-9-10-24-21(26-17)29(3)12-14-5-7-15(23)8-6-14/h9-11,14-15,19H,5-8,12-13,23H2,1-4H3,(H2,24,25,26,27,28)
InChIKeyDKEUOXSDCJEDEV-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.48
Rot. Bonds6

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

3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one (PubChem CID 122182491) has the molecular formula C22H34N8O and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
PubChem CID122182491
Molecular FormulaC22H34N8O
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC Name3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one
SMILESCN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O
InChIInChI=1S/C22H34N8O/c1-22(2)13-30(4)20(31)19(22)16-11-18(28-27-16)25-17-9-10-24-21(26-17)29(3)12-14-5-7-15(23)8-6-14/h9-11,14-15,19H,5-8,12-13,23H2,1-4H3,(H2,24,25,26,27,28)
InChIKeyDKEUOXSDCJEDEV-UHFFFAOYSA-N
XLogP2.48
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one?
The IUPAC name of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one (CID 122182491) is 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one is CN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)CC4CCC(N)CC4)n3)n[nH]2)C1=O.
What is the InChIKey of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one?
The InChIKey is DKEUOXSDCJEDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O/c1-22(2)13-30(4)20(31)19(22)16-11-18(28-27-16)25-17-9-10-24-21(26-17)29(3)12-14-5-7-15(23)8-6-14/h9-11,14-15,19H,5-8,12-13,23H2,1-4H3,(H2,24,25,26,27,28).
What are the key properties of 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one?
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one has a molecular weight of 426.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4,4-trimethylpyrrolidin-2-one is sourced from PubChem (CID 122182491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).