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

C19H29N5O2 — CID 72844765

IUPAC[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1
InChIInChI=1S/C19H29N5O2/c1-13-11-24(12-19(13,26)15-4-5-15)17(25)16-10-20-18(21-14(16)2)23-8-6-22(3)7-9-23/h10,13,15,26H,4-9,11-12H2,1-3H3/t13-,19+/m1/s1
InChIKeyIKRCMMTUWRNFLH-YJYMSZOUSA-N
MW359.47 g/mol
LogP0.77
Rot. Bonds3

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

[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 72844765) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID72844765
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1
InChIInChI=1S/C19H29N5O2/c1-13-11-24(12-19(13,26)15-4-5-15)17(25)16-10-20-18(21-14(16)2)23-8-6-22(3)7-9-23/h10,13,15,26H,4-9,11-12H2,1-3H3/t13-,19+/m1/s1
InChIKeyIKRCMMTUWRNFLH-YJYMSZOUSA-N
XLogP0.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 72844765) is [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-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@](O)(C2CC2)C1.
What is the InChIKey of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is IKRCMMTUWRNFLH-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-13-11-24(12-19(13,26)15-4-5-15)17(25)16-10-20-18(21-14(16)2)23-8-6-22(3)7-9-23/h10,13,15,26H,4-9,11-12H2,1-3H3/t13-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72844765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).