4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile

C30H31N7O3 — CID 67312156

IUPAC4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile
SMILESCOc1ccc(CN2CCN(c3ccn(-c4cc(C)nc(Nc5ccc(C#N)cc5C)c4CCO)n3)C2=O)cc1
InChIInChI=1S/C30H31N7O3/c1-20-16-23(18-31)6-9-26(20)33-29-25(11-15-38)27(17-21(2)32-29)37-12-10-28(34-37)36-14-13-35(30(36)39)19-22-4-7-24(40-3)8-5-22/h4-10,12,16-17,38H,11,13-15,19H2,1-3H3,(H,32,33)
InChIKeyZNXOCKMDOFWOOL-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.49
Rot. Bonds9

About 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile

4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile (PubChem CID 67312156) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile
PubChem CID67312156
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile
SMILESCOc1ccc(CN2CCN(c3ccn(-c4cc(C)nc(Nc5ccc(C#N)cc5C)c4CCO)n3)C2=O)cc1
InChIInChI=1S/C30H31N7O3/c1-20-16-23(18-31)6-9-26(20)33-29-25(11-15-38)27(17-21(2)32-29)37-12-10-28(34-37)36-14-13-35(30(36)39)19-22-4-7-24(40-3)8-5-22/h4-10,12,16-17,38H,11,13-15,19H2,1-3H3,(H,32,33)
InChIKeyZNXOCKMDOFWOOL-UHFFFAOYSA-N
XLogP4.49
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 67311821
3-[2-chloro-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-3-pyridinyl]propanal
CID 87856521
1-[1-[2-chloro-3-(2-hydroxypropyl)-6-methyl-4-pyridinyl]pyrazol-3-yl]-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 87351644
1-[(4-methoxyphenyl)methyl]-3-[1-[1-(2-methoxy-4-pyrazol-1-ylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
CID 67312128
4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile
CID 25150248
3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
CID 166273118
4-(4-methoxy-2-methylanilino)-3-methylbenzonitrile
CID 55129912
3-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 86675590
3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]-1-methyl-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 174354566
2-[2-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]ethanol
CID 25149534
4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile
CID 133368162
N-benzyl-2-[3-[(4-cyanophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 59481262

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile?
The IUPAC name of 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile (CID 67312156) is 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile is COc1ccc(CN2CCN(c3ccn(-c4cc(C)nc(Nc5ccc(C#N)cc5C)c4CCO)n3)C2=O)cc1.
What is the InChIKey of 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile?
The InChIKey is ZNXOCKMDOFWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-20-16-23(18-31)6-9-26(20)33-29-25(11-15-38)27(17-21(2)32-29)37-12-10-28(34-37)36-14-13-35(30(36)39)19-22-4-7-24(40-3)8-5-22/h4-10,12,16-17,38H,11,13-15,19H2,1-3H3,(H,32,33).
What are the key properties of 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile?
4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile has a molecular weight of 537.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyethyl)-4-[3-[3-[(4-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]pyrazol-1-yl]-6-methyl-2-pyridinyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 67312156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).