4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide

C30H27FN6O2 — CID 162394768

IUPAC4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C30H27FN6O2/c31-23-3-1-2-21(16-23)19-37-11-10-22-17-25(6-9-28(22)37)34-29-27(18-32-20-33-29)30(38)35-24-4-7-26(8-5-24)36-12-14-39-15-13-36/h1-11,16-18,20H,12-15,19H2,(H,35,38)(H,32,33,34)
InChIKeyQGSVHCLYHBRZMJ-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.45
Rot. Bonds7

About 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide

4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 162394768) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
PubChem CID162394768
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC Name4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C30H27FN6O2/c31-23-3-1-2-21(16-23)19-37-11-10-22-17-25(6-9-28(22)37)34-29-27(18-32-20-33-29)30(38)35-24-4-7-26(8-5-24)36-12-14-39-15-13-36/h1-11,16-18,20H,12-15,19H2,(H,35,38)(H,32,33,34)
InChIKeyQGSVHCLYHBRZMJ-UHFFFAOYSA-N
XLogP5.45
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide (CID 162394768) is 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is QGSVHCLYHBRZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c31-23-3-1-2-21(16-23)19-37-11-10-22-17-25(6-9-28(22)37)34-29-27(18-32-20-33-29)30(38)35-24-4-7-26(8-5-24)36-12-14-39-15-13-36/h1-11,16-18,20H,12-15,19H2,(H,35,38)(H,32,33,34).
What are the key properties of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 162394768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).