5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine

C21H29FN6 — CID 138501682

IUPAC5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCc1nc(CN2CCC[C@H]2c2ncccc2C)c(F)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H29FN6/c1-15-6-4-8-23-20(15)18-7-5-9-28(18)14-17-19(22)21(25-16(2)24-17)27-12-10-26(3)11-13-27/h4,6,8,18H,5,7,9-14H2,1-3H3/t18-/m0/s1
InChIKeyNLCIJDSKNFLLCW-SFHVURJKSA-N
MW384.50 g/mol
LogP2.72
Rot. Bonds4

About 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine

5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 138501682) has the molecular formula C21H29FN6 and a molecular weight of 384.50 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID138501682
Molecular FormulaC21H29FN6
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCc1nc(CN2CCC[C@H]2c2ncccc2C)c(F)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H29FN6/c1-15-6-4-8-23-20(15)18-7-5-9-28(18)14-17-19(22)21(25-16(2)24-17)27-12-10-26(3)11-13-27/h4,6,8,18H,5,7,9-14H2,1-3H3/t18-/m0/s1
InChIKeyNLCIJDSKNFLLCW-SFHVURJKSA-N
XLogP2.72
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine (CID 138501682) is 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine is Cc1nc(CN2CCC[C@H]2c2ncccc2C)c(F)c(N2CCN(C)CC2)n1.
What is the InChIKey of 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is NLCIJDSKNFLLCW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29FN6/c1-15-6-4-8-23-20(15)18-7-5-9-28(18)14-17-19(22)21(25-16(2)24-17)27-12-10-26(3)11-13-27/h4,6,8,18H,5,7,9-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine?
5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 384.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 138501682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).