(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one

C29H29N7O2 — CID 67034874

IUPAC(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one
SMILESCOc1ccc(CN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6ncc[nH]6)cc5)c4n3)C2=O)cc1
InChIInChI=1S/C29H29N7O2/c1-19(2)25-18-34(17-20-4-10-23(38-3)11-5-20)29(37)36(25)26-12-15-35-28(33-26)24(16-32-35)21-6-8-22(9-7-21)27-30-13-14-31-27/h4-16,19,25H,17-18H2,1-3H3,(H,30,31)/t25-/m1/s1
InChIKeyIOCUXYHFATZXGP-RUZDIDTESA-N
MW507.60 g/mol
LogP5.26
Rot. Bonds7

About (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one

(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one (PubChem CID 67034874) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one
PubChem CID67034874
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one
SMILESCOc1ccc(CN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6ncc[nH]6)cc5)c4n3)C2=O)cc1
InChIInChI=1S/C29H29N7O2/c1-19(2)25-18-34(17-20-4-10-23(38-3)11-5-20)29(37)36(25)26-12-15-35-28(33-26)24(16-32-35)21-6-8-22(9-7-21)27-30-13-14-31-27/h4-16,19,25H,17-18H2,1-3H3,(H,30,31)/t25-/m1/s1
InChIKeyIOCUXYHFATZXGP-RUZDIDTESA-N
XLogP5.26
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one?
The IUPAC name of (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one (CID 67034874) is (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one is COc1ccc(CN2C[C@H](C(C)C)N(c3ccn4ncc(-c5ccc(-c6ncc[nH]6)cc5)c4n3)C2=O)cc1.
What is the InChIKey of (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one?
The InChIKey is IOCUXYHFATZXGP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N7O2/c1-19(2)25-18-34(17-20-4-10-23(38-3)11-5-20)29(37)36(25)26-12-15-35-28(33-26)24(16-32-35)21-6-8-22(9-7-21)27-30-13-14-31-27/h4-16,19,25H,17-18H2,1-3H3,(H,30,31)/t25-/m1/s1.
What are the key properties of (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one?
(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one has a molecular weight of 507.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 67034874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).