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

C17H15Cl2FN6O — CID 178056953

IUPACN-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2nc(N)ncc2Cl)c[nH]1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C17H15Cl2FN6O/c18-10-1-8(2-11(20)4-10)14(5-21)25-16(27)13-3-9(6-23-13)15-12(19)7-24-17(22)26-15/h1-4,6-7,14,23H,5,21H2,(H,25,27)(H2,22,24,26)
InChIKeySMADZPBIVGPQBW-UHFFFAOYSA-N
MW409.25 g/mol
LogP2.93
Rot. Bonds5

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

N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 178056953) has the molecular formula C17H15Cl2FN6O and a molecular weight of 409.25 g/mol. Its IUPAC name is N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID178056953
Molecular FormulaC17H15Cl2FN6O
Molecular Weight409.25 g/mol
Exact Mass408.07
IUPAC NameN-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide
SMILESNCC(NC(=O)c1cc(-c2nc(N)ncc2Cl)c[nH]1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C17H15Cl2FN6O/c18-10-1-8(2-11(20)4-10)14(5-21)25-16(27)13-3-9(6-23-13)15-12(19)7-24-17(22)26-15/h1-4,6-7,14,23H,5,21H2,(H,25,27)(H2,22,24,26)
InChIKeySMADZPBIVGPQBW-UHFFFAOYSA-N
XLogP2.93
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178056958
4-(2-amino-5-ethylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899241
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610475
N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 178056945
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
CID 178057018
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118046027
4-(2-amino-5-methylpyrimidin-4-yl)-N-[(2-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 91899256
[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221889
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178057058
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
CID 118879872
[5-(2-amino-5-chloropyrimidin-4-yl)-2-fluorophenyl]-(4-fluorophenyl)methanol
CID 171660823

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 178056953) is N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide is NCC(NC(=O)c1cc(-c2nc(N)ncc2Cl)c[nH]1)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is SMADZPBIVGPQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN6O/c18-10-1-8(2-11(20)4-10)14(5-21)25-16(27)13-3-9(6-23-13)15-12(19)7-24-17(22)26-15/h1-4,6-7,14,23H,5,21H2,(H,25,27)(H2,22,24,26).
What are the key properties of N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide?
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 409.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-(2-amino-5-chloropyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 178056953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).