4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine

C30H29N5 — CID 27290260

IUPAC4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C30H29N5/c1-22-13-15-26(16-14-22)34-18-17-33(19-23(34)2)29-28-27(24-9-5-3-6-10-24)20-35(30(28)32-21-31-29)25-11-7-4-8-12-25/h3-16,20-21,23H,17-19H2,1-2H3/t23-/m1/s1
InChIKeyDZHUSJGOSHAEPM-HSZRJFAPSA-N
MW459.60 g/mol
LogP6.11
Rot. Bonds4

About 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine

4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine (PubChem CID 27290260) has the molecular formula C30H29N5 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
PubChem CID27290260
Molecular FormulaC30H29N5
Molecular Weight459.60 g/mol
Exact Mass459.24
IUPAC Name4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C30H29N5/c1-22-13-15-26(16-14-22)34-18-17-33(19-23(34)2)29-28-27(24-9-5-3-6-10-24)20-35(30(28)32-21-31-29)25-11-7-4-8-12-25/h3-16,20-21,23H,17-19H2,1-2H3/t23-/m1/s1
InChIKeyDZHUSJGOSHAEPM-HSZRJFAPSA-N
XLogP6.11
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine (CID 27290260) is 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine is Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@H]2C)cc1.
What is the InChIKey of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is DZHUSJGOSHAEPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H29N5/c1-22-13-15-26(16-14-22)34-18-17-33(19-23(34)2)29-28-27(24-9-5-3-6-10-24)20-35(30(28)32-21-31-29)25-11-7-4-8-12-25/h3-16,20-21,23H,17-19H2,1-2H3/t23-/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 459.60 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 27290260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).