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

C25H27FN6O — CID 162624209

IUPACN-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide
SMILESCN(C)CCCNC(=O)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H27FN6O/c1-31(2)11-4-10-28-25(33)22-15-27-17-29-24(22)30-21-7-8-23-19(14-21)9-12-32(23)16-18-5-3-6-20(26)13-18/h3,5-9,12-15,17H,4,10-11,16H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyOWLOJRGMCCFEQP-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.04
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide (PubChem CID 162624209) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide
PubChem CID162624209
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide
SMILESCN(C)CCCNC(=O)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H27FN6O/c1-31(2)11-4-10-28-25(33)22-15-27-17-29-24(22)30-21-7-8-23-19(14-21)9-12-32(23)16-18-5-3-6-20(26)13-18/h3,5-9,12-15,17H,4,10-11,16H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyOWLOJRGMCCFEQP-UHFFFAOYSA-N
XLogP4.04
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide (CID 162624209) is N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide is CN(C)CCCNC(=O)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is OWLOJRGMCCFEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-31(2)11-4-10-28-25(33)22-15-27-17-29-24(22)30-21-7-8-23-19(14-21)9-12-32(23)16-18-5-3-6-20(26)13-18/h3,5-9,12-15,17H,4,10-11,16H2,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide?
N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 162624209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).