7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C27H27N5O — CID 167672376

IUPAC7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1ccn(-c2ccc(CN3C(=O)Cc4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C27H27N5O/c1-4-21-13-14-32(30-21)22-11-9-19(10-12-22)17-31-25(33)15-20-16-28-26(29-27(20)31)24-8-6-5-7-23(24)18(2)3/h5-14,16,18H,4,15,17H2,1-3H3
InChIKeyOURSOBXBORGLKV-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.10
Rot. Bonds6

About 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 167672376) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID167672376
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1ccn(-c2ccc(CN3C(=O)Cc4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C27H27N5O/c1-4-21-13-14-32(30-21)22-11-9-19(10-12-22)17-31-25(33)15-20-16-28-26(29-27(20)31)24-8-6-5-7-23(24)18(2)3/h5-14,16,18H,4,15,17H2,1-3H3
InChIKeyOURSOBXBORGLKV-UHFFFAOYSA-N
XLogP5.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 167672376) is 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCc1ccn(-c2ccc(CN3C(=O)Cc4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.
What is the InChIKey of 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OURSOBXBORGLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-4-21-13-14-32(30-21)22-11-9-19(10-12-22)17-31-25(33)15-20-16-28-26(29-27(20)31)24-8-6-5-7-23(24)18(2)3/h5-14,16,18H,4,15,17H2,1-3H3.
What are the key properties of 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 437.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-ethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 167672376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).