N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide

C30H29FN8O3 — CID 166760867

IUPACN-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide
SMILESCCCn1c(=O)[nH]c(=O)c2nc(-c3ccc(NCc4ccc(CNC(=O)c5ccc(F)nc5)cc4)nc3)n(C3CC3)c21
InChIInChI=1S/C30H29FN8O3/c1-2-13-38-29-25(28(41)37-30(38)42)36-26(39(29)22-9-10-22)20-8-12-24(34-16-20)33-14-18-3-5-19(6-4-18)15-35-27(40)21-7-11-23(31)32-17-21/h3-8,11-12,16-17,22H,2,9-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,37,41,42)
InChIKeyPQYWLTMRWWNWSP-UHFFFAOYSA-N
MW568.61 g/mol
LogP3.77
Rot. Bonds10

About N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide

N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide (PubChem CID 166760867) has the molecular formula C30H29FN8O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide
PubChem CID166760867
Molecular FormulaC30H29FN8O3
Molecular Weight568.61 g/mol
Exact Mass568.23
IUPAC NameN-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide
SMILESCCCn1c(=O)[nH]c(=O)c2nc(-c3ccc(NCc4ccc(CNC(=O)c5ccc(F)nc5)cc4)nc3)n(C3CC3)c21
InChIInChI=1S/C30H29FN8O3/c1-2-13-38-29-25(28(41)37-30(38)42)36-26(39(29)22-9-10-22)20-8-12-24(34-16-20)33-14-18-3-5-19(6-4-18)15-35-27(40)21-7-11-23(31)32-17-21/h3-8,11-12,16-17,22H,2,9-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,37,41,42)
InChIKeyPQYWLTMRWWNWSP-UHFFFAOYSA-N
XLogP3.77
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide with MolForge

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Related Compounds

1-cyclopropyl-N-[(4-methylphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 36863765
4-[[[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]methyl]-N-ethylbenzamide
CID 137274775
N-[[4-[[[5-(1,3-dicyclopropyl-2,6-dioxo-7H-purin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyridine-2-carboxamide
CID 156866356
2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one
CID 136652910
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
N-[(2-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109156514
6-hydrazinyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 51370237
6-[(4-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157222
N-[(4-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 18148195
5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyridin-2-amine
CID 53037257
6-[(4-fluorophenyl)methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 78956311
6-fluoro-N-[(1-methyl-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridin-4-yl)methyl]pyridine-3-carboxamide
CID 175139736

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide?
The IUPAC name of N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide (CID 166760867) is N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide is CCCn1c(=O)[nH]c(=O)c2nc(-c3ccc(NCc4ccc(CNC(=O)c5ccc(F)nc5)cc4)nc3)n(C3CC3)c21.
What is the InChIKey of N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide?
The InChIKey is PQYWLTMRWWNWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3/c1-2-13-38-29-25(28(41)37-30(38)42)36-26(39(29)22-9-10-22)20-8-12-24(34-16-20)33-14-18-3-5-19(6-4-18)15-35-27(40)21-7-11-23(31)32-17-21/h3-8,11-12,16-17,22H,2,9-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,37,41,42).
What are the key properties of N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide?
N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 166760867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).