N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C24H23ClN6O2 — CID 91899353

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)n1
InChIInChI=1S/C24H23ClN6O2/c1-14-11-27-24(30-21-8-3-5-15(2)28-21)31-22(14)17-10-19(26-12-17)23(33)29-20(13-32)16-6-4-7-18(25)9-16/h3-12,20,26,32H,13H2,1-2H3,(H,29,33)(H,27,28,30,31)/t20-/m1/s1
InChIKeyXSFWFFWJSGADAK-HXUWFJFHSA-N
MW462.94 g/mol
LogP4.34
Rot. Bonds7

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899353) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899353
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)n1
InChIInChI=1S/C24H23ClN6O2/c1-14-11-27-24(30-21-8-3-5-15(2)28-21)31-22(14)17-10-19(26-12-17)23(33)29-20(13-32)16-6-4-7-18(25)9-16/h3-12,20,26,32H,13H2,1-2H3,(H,29,33)(H,27,28,30,31)/t20-/m1/s1
InChIKeyXSFWFFWJSGADAK-HXUWFJFHSA-N
XLogP4.34
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.34
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-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899353) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)n1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is XSFWFFWJSGADAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-14-11-27-24(30-21-8-3-5-15(2)28-21)31-22(14)17-10-19(26-12-17)23(33)29-20(13-32)16-6-4-7-18(25)9-16/h3-12,20,26,32H,13H2,1-2H3,(H,29,33)(H,27,28,30,31)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 4.34, 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-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).