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

C23H26ClN5O3 — CID 91899335

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NC2CCOCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H26ClN5O3/c1-14-11-26-23(27-18-5-7-32-8-6-18)29-21(14)16-10-19(25-12-16)22(31)28-20(13-30)15-3-2-4-17(24)9-15/h2-4,9-12,18,20,25,30H,5-8,13H2,1H3,(H,28,31)(H,26,27,29)/t20-/m1/s1
InChIKeyJGDOAGPWBLMXLH-HXUWFJFHSA-N
MW455.95 g/mol
LogP3.49
Rot. Bonds7

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

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899335) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899335
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NC2CCOCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H26ClN5O3/c1-14-11-26-23(27-18-5-7-32-8-6-18)29-21(14)16-10-19(25-12-16)22(31)28-20(13-30)15-3-2-4-17(24)9-15/h2-4,9-12,18,20,25,30H,5-8,13H2,1H3,(H,28,31)(H,26,27,29)/t20-/m1/s1
InChIKeyJGDOAGPWBLMXLH-HXUWFJFHSA-N
XLogP3.49
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.49
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-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899335) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-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-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(NC2CCOCC2)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-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is JGDOAGPWBLMXLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-14-11-26-23(27-18-5-7-32-8-6-18)29-21(14)16-10-19(25-12-16)22(31)28-20(13-30)15-3-2-4-17(24)9-15/h2-4,9-12,18,20,25,30H,5-8,13H2,1H3,(H,28,31)(H,26,27,29)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 3.49, 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-(oxan-4-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).