2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride

C21H16Cl2FN5O — CID 175272229

IUPAC2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H15ClFN5O.ClH/c22-16-9-11(23)5-6-14(16)19-15(12-3-1-2-4-13(12)20(24)29)10-18(27-19)17-7-8-26-21(25)28-17;/h1-10,27H,(H2,24,29)(H2,25,26,28);1H
InChIKeyUPZSZBJDLMUSHI-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.70
Rot. Bonds4

About 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride

2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride (PubChem CID 175272229) has the molecular formula C21H16Cl2FN5O and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride
PubChem CID175272229
Molecular FormulaC21H16Cl2FN5O
Molecular Weight444.30 g/mol
Exact Mass443.07
IUPAC Name2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H15ClFN5O.ClH/c22-16-9-11(23)5-6-14(16)19-15(12-3-1-2-4-13(12)20(24)29)10-18(27-19)17-7-8-26-21(25)28-17;/h1-10,27H,(H2,24,29)(H2,25,26,28);1H
InChIKeyUPZSZBJDLMUSHI-UHFFFAOYSA-N
XLogP4.70
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809764
5-(2-Aminopyrimidin-4-Yl)-2-(5-Chloro-2-Methylphenyl)-1h-Pyrrole-3-Carboxamide
CID 57659335
5-(2-Aminopyrimidin-4-yl)-2-(2-chloro-5-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide
CID 66570958
Pyrimidine-4-carboxamide, 63
CID 44520945
Pyrimidine-4-carboxamide, 64
CID 44520959
2-(5-Chloro-2-Methylphenyl)-1-Methyl-5-(2-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 76210601
Azole, 20
CID 11517747
3-[[4-[4-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 44448748
5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 24809765
5-(2-aminopyrimidin-4-yl)-2-(2,3-dimethylphenyl)-1H-pyrrole-3-carboxamide
CID 24809769
5-(2-aminopyrimidin-4-yl)-2-(2-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809801

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride?
The IUPAC name of 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride (CID 175272229) is 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride.
What is the SMILES notation for 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride?
The canonical SMILES for 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride is Cl.NC(=O)c1ccccc1-c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(F)cc1Cl.
What is the InChIKey of 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride?
The InChIKey is UPZSZBJDLMUSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O.ClH/c22-16-9-11(23)5-6-14(16)19-15(12-3-1-2-4-13(12)20(24)29)10-18(27-19)17-7-8-26-21(25)28-17;/h1-10,27H,(H2,24,29)(H2,25,26,28);1H.
What are the key properties of 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride?
2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride has a molecular weight of 444.30 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 175272229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).