1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine

C27H32Cl2FN7 — CID 11504870

IUPAC1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(CN(C)C)cc3Cl)CC2)n1
InChIInChI=1S/C27H32Cl2FN7/c1-18-5-4-8-37(18)27-32-24(20-6-7-23(30)21(28)14-20)15-25(33-27)35-9-11-36(12-10-35)26-22(29)13-19(16-31-26)17-34(2)3/h6-7,13-16,18H,4-5,8-12,17H2,1-3H3
InChIKeySDUXKCOYTOWVRU-UHFFFAOYSA-N
MW544.51 g/mol
LogP5.36
Rot. Bonds6

About 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine

1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 11504870) has the molecular formula C27H32Cl2FN7 and a molecular weight of 544.51 g/mol. Its IUPAC name is 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine
PubChem CID11504870
Molecular FormulaC27H32Cl2FN7
Molecular Weight544.51 g/mol
Exact Mass543.21
IUPAC Name1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(CN(C)C)cc3Cl)CC2)n1
InChIInChI=1S/C27H32Cl2FN7/c1-18-5-4-8-37(18)27-32-24(20-6-7-23(30)21(28)14-20)15-25(33-27)35-9-11-36(12-10-35)26-22(29)13-19(16-31-26)17-34(2)3/h6-7,13-16,18H,4-5,8-12,17H2,1-3H3
InChIKeySDUXKCOYTOWVRU-UHFFFAOYSA-N
XLogP5.36
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 11504870) is 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CC1CCCN1c1nc(-c2ccc(F)c(Cl)c2)cc(N2CCN(c3ncc(CN(C)C)cc3Cl)CC2)n1.
What is the InChIKey of 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is SDUXKCOYTOWVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN7/c1-18-5-4-8-37(18)27-32-24(20-6-7-23(30)21(28)14-20)15-25(33-27)35-9-11-36(12-10-35)26-22(29)13-19(16-31-26)17-34(2)3/h6-7,13-16,18H,4-5,8-12,17H2,1-3H3.
What are the key properties of 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 544.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11504870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).