[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C17H27N5O2 — CID 72887504

IUPAC[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1
InChIInChI=1S/C17H27N5O2/c1-12-10-22(11-17(12,3)24)15(23)14-9-18-16(19-13(14)2)21-7-5-20(4)6-8-21/h9,12,24H,5-8,10-11H2,1-4H3/t12-,17+/m1/s1
InChIKeyOSFQWOACJKGATB-PXAZEXFGSA-N
MW333.44 g/mol
LogP0.38
Rot. Bonds2

About [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 72887504) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID72887504
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1
InChIInChI=1S/C17H27N5O2/c1-12-10-22(11-17(12,3)24)15(23)14-9-18-16(19-13(14)2)21-7-5-20(4)6-8-21/h9,12,24H,5-8,10-11H2,1-4H3/t12-,17+/m1/s1
InChIKeyOSFQWOACJKGATB-PXAZEXFGSA-N
XLogP0.38
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 72887504) is [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is OSFQWOACJKGATB-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12-10-22(11-17(12,3)24)15(23)14-9-18-16(19-13(14)2)21-7-5-20(4)6-8-21/h9,12,24H,5-8,10-11H2,1-4H3/t12-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 333.44 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72887504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).