4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine

C23H24ClF2N7 — CID 91245694

IUPAC4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine
SMILESCC1CN(c2nccnc2Cl)CCN1c1cc(-c2ccc(F)c(F)c2)nc(N2CCCC2)n1
InChIInChI=1S/C23H24ClF2N7/c1-15-14-32(22-21(24)27-6-7-28-22)10-11-33(15)20-13-19(16-4-5-17(25)18(26)12-16)29-23(30-20)31-8-2-3-9-31/h4-7,12-13,15H,2-3,8-11,14H2,1H3
InChIKeyBTWAPSZEKIASQX-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.18
Rot. Bonds4

About 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine

4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine (PubChem CID 91245694) has the molecular formula C23H24ClF2N7 and a molecular weight of 471.94 g/mol. Its IUPAC name is 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine
PubChem CID91245694
Molecular FormulaC23H24ClF2N7
Molecular Weight471.94 g/mol
Exact Mass471.17
IUPAC Name4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine
SMILESCC1CN(c2nccnc2Cl)CCN1c1cc(-c2ccc(F)c(F)c2)nc(N2CCCC2)n1
InChIInChI=1S/C23H24ClF2N7/c1-15-14-32(22-21(24)27-6-7-28-22)10-11-33(15)20-13-19(16-4-5-17(25)18(26)12-16)29-23(30-20)31-8-2-3-9-31/h4-7,12-13,15H,2-3,8-11,14H2,1H3
InChIKeyBTWAPSZEKIASQX-UHFFFAOYSA-N
XLogP4.18
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine (CID 91245694) is 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine is CC1CN(c2nccnc2Cl)CCN1c1cc(-c2ccc(F)c(F)c2)nc(N2CCCC2)n1.
What is the InChIKey of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is BTWAPSZEKIASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N7/c1-15-14-32(22-21(24)27-6-7-28-22)10-11-33(15)20-13-19(16-4-5-17(25)18(26)12-16)29-23(30-20)31-8-2-3-9-31/h4-7,12-13,15H,2-3,8-11,14H2,1H3.
What are the key properties of 4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine?
4-[4-(3-chloropyrazin-2-yl)-2-methylpiperazin-1-yl]-6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 471.94 g/mol, XLogP of 4.18, 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-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 91245694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).