N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C23H22N6O2 — CID 90771343

IUPACN-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2cccnc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C23H22N6O2/c1-15-11-26-23(27-18-8-5-9-24-13-18)29-21(15)17-10-19(25-12-17)22(31)28-20(14-30)16-6-3-2-4-7-16/h2-13,20,25,30H,14H2,1H3,(H,28,31)(H,26,27,29)
InChIKeyANJCYOZJDBPXSE-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.38
Rot. Bonds7

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

N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 90771343) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID90771343
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2cccnc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C23H22N6O2/c1-15-11-26-23(27-18-8-5-9-24-13-18)29-21(15)17-10-19(25-12-17)22(31)28-20(14-30)16-6-3-2-4-7-16/h2-13,20,25,30H,14H2,1H3,(H,28,31)(H,26,27,29)
InChIKeyANJCYOZJDBPXSE-UHFFFAOYSA-N
XLogP3.38
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221914
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91180303
4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
4-[2-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]amino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701723
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786
4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899239
(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 142663427
2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 22713666

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 90771343) is N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(Nc2cccnc2)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1.
What is the InChIKey of N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is ANJCYOZJDBPXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-11-26-23(27-18-8-5-9-24-13-18)29-21(15)17-10-19(25-12-17)22(31)28-20(14-30)16-6-3-2-4-7-16/h2-13,20,25,30H,14H2,1H3,(H,28,31)(H,26,27,29).
What are the key properties of N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90771343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).