N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide

C25H20FN7O3 — CID 130321813

IUPACN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)c1
InChIInChI=1S/C25H20FN7O3/c1-35-16-8-14(9-17(11-16)36-2)25(34)33-20-10-15(5-6-19(20)26)32-23-18(4-3-7-27-23)21-22-24(30-12-28-21)31-13-29-22/h3-13H,1-2H3,(H,27,32)(H,33,34)(H,28,29,30,31)
InChIKeyNNEOFRVOSGKSEP-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.57
Rot. Bonds7

About N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide (PubChem CID 130321813) has the molecular formula C25H20FN7O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide
PubChem CID130321813
Molecular FormulaC25H20FN7O3
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC NameN-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)c1
InChIInChI=1S/C25H20FN7O3/c1-35-16-8-14(9-17(11-16)36-2)25(34)33-20-10-15(5-6-19(20)26)32-23-18(4-3-7-27-23)21-22-24(30-12-28-21)31-13-29-22/h3-13H,1-2H3,(H,27,32)(H,33,34)(H,28,29,30,31)
InChIKeyNNEOFRVOSGKSEP-UHFFFAOYSA-N
XLogP4.57
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-methoxy-5-(trifluoromethoxy)benzamide
CID 130321819
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 139548472
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 130321837
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-bis(trifluoromethyl)benzamide
CID 130321737
3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 130321831
N-[2-methoxy-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321776
4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 130321821
4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720458
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
N-(2-fluorophenyl)-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137353527
2-cyclopropyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-4-carboxamide
CID 164905409
4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide
CID 164905667

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide (CID 130321813) is N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)c1.
What is the InChIKey of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide?
The InChIKey is NNEOFRVOSGKSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3/c1-35-16-8-14(9-17(11-16)36-2)25(34)33-20-10-15(5-6-19(20)26)32-23-18(4-3-7-27-23)21-22-24(30-12-28-21)31-13-29-22/h3-13H,1-2H3,(H,27,32)(H,33,34)(H,28,29,30,31).
What are the key properties of N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide?
N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide has a molecular weight of 485.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 130321813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).