[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C24H21ClFN7O — CID 10299333

IUPAC[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESNc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)N3CCN(c4ccccn4)CC3)c2)n1
InChIInChI=1S/C24H21ClFN7O/c25-18-5-3-4-16(21(18)26)17-14-30-24(27)31-22(17)15-12-19(29-13-15)23(34)33-10-8-32(9-11-33)20-6-1-2-7-28-20/h1-7,12-14,29H,8-11H2,(H2,27,30,31)
InChIKeyJSAJDARSYSOIQO-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.87
Rot. Bonds4

About [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 10299333) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID10299333
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESNc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)N3CCN(c4ccccn4)CC3)c2)n1
InChIInChI=1S/C24H21ClFN7O/c25-18-5-3-4-16(21(18)26)17-14-30-24(27)31-22(17)15-12-19(29-13-15)23(34)33-10-8-32(9-11-33)20-6-1-2-7-28-20/h1-7,12-14,29H,8-11H2,(H2,27,30,31)
InChIKeyJSAJDARSYSOIQO-UHFFFAOYSA-N
XLogP3.87
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 10299333) is [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Nc1ncc(-c2cccc(Cl)c2F)c(-c2c[nH]c(C(=O)N3CCN(c4ccccn4)CC3)c2)n1.
What is the InChIKey of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JSAJDARSYSOIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c25-18-5-3-4-16(21(18)26)17-14-30-24(27)31-22(17)15-12-19(29-13-15)23(34)33-10-8-32(9-11-33)20-6-1-2-7-28-20/h1-7,12-14,29H,8-11H2,(H2,27,30,31).
What are the key properties of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 477.93 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 10299333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).