4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide

C23H21ClN6O2 — CID 10456344

IUPAC4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c(-c2ncnc(Nc3ccccc3)n2)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN6O2/c1-14-18(21-26-13-27-23(30-21)28-17-8-3-2-4-9-17)11-25-20(14)22(32)29-19(12-31)15-6-5-7-16(24)10-15/h2-11,13,19,25,31H,12H2,1H3,(H,29,32)(H,26,27,28,30)/t19-/m1/s1
InChIKeyRFIIOXMWIVJHSC-LJQANCHMSA-N
MW448.91 g/mol
LogP4.04
Rot. Bonds7

About 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide

4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 10456344) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID10456344
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c(-c2ncnc(Nc3ccccc3)n2)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN6O2/c1-14-18(21-26-13-27-23(30-21)28-17-8-3-2-4-9-17)11-25-20(14)22(32)29-19(12-31)15-6-5-7-16(24)10-15/h2-11,13,19,25,31H,12H2,1H3,(H,29,32)(H,26,27,28,30)/t19-/m1/s1
InChIKeyRFIIOXMWIVJHSC-LJQANCHMSA-N
XLogP4.04
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide
CID 11718730
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide
CID 11641119
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)benzamide
CID 68513544
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 142942828
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CID 169452771
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]benzamide
CID 10410077
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 69424569

Frequently Asked Questions

What is the IUPAC name of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide (CID 10456344) is 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide is Cc1c(-c2ncnc(Nc3ccccc3)n2)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is RFIIOXMWIVJHSC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-14-18(21-26-13-27-23(30-21)28-17-8-3-2-4-9-17)11-25-20(14)22(32)29-19(12-31)15-6-5-7-16(24)10-15/h2-11,13,19,25,31H,12H2,1H3,(H,29,32)(H,26,27,28,30)/t19-/m1/s1.
What are the key properties of 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide?
4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10456344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).