4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine

C25H29ClFN7 — CID 87589309

IUPAC4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCc1cc(-c2cc(N3CCN(c4nccnc4Cl)CC3C)nc(N3CCCC3C)n2)ccc1F
InChIInChI=1S/C25H29ClFN7/c1-16-13-19(6-7-20(16)27)21-14-22(31-25(30-21)34-10-4-5-17(34)2)33-12-11-32(15-18(33)3)24-23(26)28-8-9-29-24/h6-9,13-14,17-18H,4-5,10-12,15H2,1-3H3
InChIKeyVYGBXUBRFVSXBS-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.74
Rot. Bonds4

About 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine

4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 87589309) has the molecular formula C25H29ClFN7 and a molecular weight of 482.01 g/mol. Its IUPAC name is 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
PubChem CID87589309
Molecular FormulaC25H29ClFN7
Molecular Weight482.01 g/mol
Exact Mass481.22
IUPAC Name4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine
SMILESCc1cc(-c2cc(N3CCN(c4nccnc4Cl)CC3C)nc(N3CCCC3C)n2)ccc1F
InChIInChI=1S/C25H29ClFN7/c1-16-13-19(6-7-20(16)27)21-14-22(31-25(30-21)34-10-4-5-17(34)2)33-12-11-32(15-18(33)3)24-23(26)28-8-9-29-24/h6-9,13-14,17-18H,4-5,10-12,15H2,1-3H3
InChIKeyVYGBXUBRFVSXBS-UHFFFAOYSA-N
XLogP4.74
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine
CID 91245694
4-(3-fluoro-4-methylphenyl)-6-[(2R)-2-methyl-4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidine
CID 70990736
4-(3-chloro-2-pyridinyl)-1-[6-(3,4-dimethylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-2-methyl-1,4-diazepane
CID 142990671
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 66838862
4-(3-chloro-4-fluorophenyl)-2-(2-methylazetidin-1-yl)-6-[2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 142990886
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 90804679
methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 11548572
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 66838813
ethyl 5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
CID 66838944
[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 59168319
[5-methyl-6-[3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 66839064

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine (CID 87589309) is 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine is Cc1cc(-c2cc(N3CCN(c4nccnc4Cl)CC3C)nc(N3CCCC3C)n2)ccc1F.
What is the InChIKey of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is VYGBXUBRFVSXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN7/c1-16-13-19(6-7-20(16)27)21-14-22(31-25(30-21)34-10-4-5-17(34)2)33-12-11-32(15-18(33)3)24-23(26)28-8-9-29-24/h6-9,13-14,17-18H,4-5,10-12,15H2,1-3H3.
What are the key properties of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine?
4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 482.01 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(4-fluoro-3-methylphenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 87589309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).