N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C23H27N5O3 — CID 70701797

IUPACN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(N[C@@H]4CCOC4)ncc3C)c[nH]2)c1
InChIInChI=1S/C23H27N5O3/c1-14-4-3-5-16(8-14)20(12-29)27-22(30)19-9-17(11-24-19)21-15(2)10-25-23(28-21)26-18-6-7-31-13-18/h3-5,8-11,18,20,24,29H,6-7,12-13H2,1-2H3,(H,27,30)(H,25,26,28)/t18-,20-/m1/s1
InChIKeyKYDULSQTJOOXEV-UYAOXDASSA-N
MW421.50 g/mol
LogP2.75
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 70701797) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID70701797
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(N[C@@H]4CCOC4)ncc3C)c[nH]2)c1
InChIInChI=1S/C23H27N5O3/c1-14-4-3-5-16(8-14)20(12-29)27-22(30)19-9-17(11-24-19)21-15(2)10-25-23(28-21)26-18-6-7-31-13-18/h3-5,8-11,18,20,24,29H,6-7,12-13H2,1-2H3,(H,27,30)(H,25,26,28)/t18-,20-/m1/s1
InChIKeyKYDULSQTJOOXEV-UYAOXDASSA-N
XLogP2.75
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 70701797) is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(N[C@@H]4CCOC4)ncc3C)c[nH]2)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is KYDULSQTJOOXEV-UYAOXDASSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-4-3-5-16(8-14)20(12-29)27-22(30)19-9-17(11-24-19)21-15(2)10-25-23(28-21)26-18-6-7-31-13-18/h3-5,8-11,18,20,24,29H,6-7,12-13H2,1-2H3,(H,27,30)(H,25,26,28)/t18-,20-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-[5-methyl-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70701797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).