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

C26H24ClFN6O2 — CID 10229150

IUPAC[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4nc(N)ncc4-c4cccc(Cl)c4F)c[nH]3)CC2)cc1
InChIInChI=1S/C26H24ClFN6O2/c1-36-18-7-5-17(6-8-18)33-9-11-34(12-10-33)25(35)22-13-16(14-30-22)24-20(15-31-26(29)32-24)19-3-2-4-21(27)23(19)28/h2-8,13-15,30H,9-12H2,1H3,(H2,29,31,32)
InChIKeyJUGRTIMKPSSKDC-UHFFFAOYSA-N
MW506.97 g/mol
LogP4.48
Rot. Bonds5

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

[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 10229150) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID10229150
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC Name[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4nc(N)ncc4-c4cccc(Cl)c4F)c[nH]3)CC2)cc1
InChIInChI=1S/C26H24ClFN6O2/c1-36-18-7-5-17(6-8-18)33-9-11-34(12-10-33)25(35)22-13-16(14-30-22)24-20(15-31-26(29)32-24)19-3-2-4-21(27)23(19)28/h2-8,13-15,30H,9-12H2,1H3,(H2,29,31,32)
InChIKeyJUGRTIMKPSSKDC-UHFFFAOYSA-N
XLogP4.48
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
Pyrimidylpyrrole, 11m
CID 44482307
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(furan-2-yl)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
CID 23625537
2-[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166626903
3-Chloro-N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)benzamide
CID 46929546
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 52934832
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 66571006
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide
CID 127031480
4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide
CID 127032678
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-phenylpyridine-2-carboxamide
CID 127036375
3-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-N-isopropyl-benzamide
CID 44269269
5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
CID 44525485

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-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 10229150) is [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-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-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-c4nc(N)ncc4-c4cccc(Cl)c4F)c[nH]3)CC2)cc1.
What is the InChIKey of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is JUGRTIMKPSSKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-36-18-7-5-17(6-8-18)33-9-11-34(12-10-33)25(35)22-13-16(14-30-22)24-20(15-31-26(29)32-24)19-3-2-4-21(27)23(19)28/h2-8,13-15,30H,9-12H2,1H3,(H2,29,31,32).
What are the key properties of [4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 506.97 g/mol, XLogP of 4.48, 5 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-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 10229150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).