4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

C17H15ClFN5O — CID 69428747

IUPAC4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H15ClFN5O/c1-9-6-23-17(20)24-15(9)11-5-14(21-8-11)16(25)22-7-10-2-3-13(19)12(18)4-10/h2-6,8,21H,7H2,1H3,(H,22,25)(H2,20,23,24)
InChIKeyFJOJJPMESMLVFC-UHFFFAOYSA-N
MW359.79 g/mol
LogP3.08
Rot. Bonds4

About 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 69428747) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID69428747
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H15ClFN5O/c1-9-6-23-17(20)24-15(9)11-5-14(21-8-11)16(25)22-7-10-2-3-13(19)12(18)4-10/h2-6,8,21H,7H2,1H3,(H,22,25)(H2,20,23,24)
InChIKeyFJOJJPMESMLVFC-UHFFFAOYSA-N
XLogP3.08
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidylpyrrole, 11b
CID 44481495
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26l
CID 5329240
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26m
CID 5329241
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26o
CID 5329243
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26q
CID 5329245
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809764
Pyrimidine-4-carboxamide, 65
CID 44520946
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
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26p
CID 5329244

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 69428747) is 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide is Cc1cnc(N)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FJOJJPMESMLVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-9-6-23-17(20)24-15(9)11-5-14(21-8-11)16(25)22-7-10-2-3-13(19)12(18)4-10/h2-6,8,21H,7H2,1H3,(H,22,25)(H2,20,23,24).
What are the key properties of 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 359.79 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 69428747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).