N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C23H21ClN6O2 — CID 91899349

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2ccccn2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H21ClN6O2/c1-14-11-27-23(29-20-7-2-3-8-25-20)30-21(14)16-10-18(26-12-16)22(32)28-19(13-31)15-5-4-6-17(24)9-15/h2-12,19,26,31H,13H2,1H3,(H,28,32)(H,25,27,29,30)/t19-/m1/s1
InChIKeyZYGNBDCHLWLRQL-LJQANCHMSA-N
MW448.91 g/mol
LogP4.04
Rot. Bonds7

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899349) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899349
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2ccccn2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H21ClN6O2/c1-14-11-27-23(29-20-7-2-3-8-25-20)30-21(14)16-10-18(26-12-16)22(32)28-19(13-31)15-5-4-6-17(24)9-15/h2-12,19,26,31H,13H2,1H3,(H,28,32)(H,25,27,29,30)/t19-/m1/s1
InChIKeyZYGNBDCHLWLRQL-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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899349) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(Nc2ccccn2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZYGNBDCHLWLRQL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-14-11-27-23(29-20-7-2-3-8-25-20)30-21(14)16-10-18(26-12-16)22(32)28-19(13-31)15-5-4-6-17(24)9-15/h2-12,19,26,31H,13H2,1H3,(H,28,32)(H,25,27,29,30)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-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 N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).