6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

C22H17N5O — CID 165390882

IUPAC6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(COc2ccc(-c3cc4c(-c5cn[nH]c5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27)
InChIKeyNYDBNERAFLSYLG-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.59
Rot. Bonds5

About 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 165390882) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID165390882
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc(COc2ccc(-c3cc4c(-c5cn[nH]c5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27)
InChIKeyNYDBNERAFLSYLG-UHFFFAOYSA-N
XLogP4.59
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23648674
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CID 76903477
CID 76903477
CID 22346757
CID 22346757
CID 22347110
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CID 5327841
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CID 6538784
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CID 10294883
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CID 11567059
CID 11567059

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 165390882) is 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is c1ccc(COc2ccc(-c3cc4c(-c5cn[nH]c5)ncnc4[nH]3)cc2)cc1.
What is the InChIKey of 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NYDBNERAFLSYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-2-4-15(5-3-1)13-28-18-8-6-16(7-9-18)20-10-19-21(17-11-25-26-12-17)23-14-24-22(19)27-20/h1-12,14H,13H2,(H,25,26)(H,23,24,27).
What are the key properties of 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 367.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 165390882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).