4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine

C20H16F2N6 — CID 170627356

IUPAC4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine
SMILESCNc1ncc(C#Cc2ccc3nc(C(F)F)n(C)c3c2)c2cc(N)ncc12
InChIInChI=1S/C20H16F2N6/c1-24-19-14-10-25-17(23)8-13(14)12(9-26-19)5-3-11-4-6-15-16(7-11)28(2)20(27-15)18(21)22/h4,6-10,18H,1-2H3,(H2,23,25)(H,24,26)
InChIKeyINNAOPMZROEALD-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.48
Rot. Bonds2

About 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine

4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine (PubChem CID 170627356) has the molecular formula C20H16F2N6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine
PubChem CID170627356
Molecular FormulaC20H16F2N6
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine
SMILESCNc1ncc(C#Cc2ccc3nc(C(F)F)n(C)c3c2)c2cc(N)ncc12
InChIInChI=1S/C20H16F2N6/c1-24-19-14-10-25-17(23)8-13(14)12(9-26-19)5-3-11-4-6-15-16(7-11)28(2)20(27-15)18(21)22/h4,6-10,18H,1-2H3,(H2,23,25)(H,24,26)
InChIKeyINNAOPMZROEALD-UHFFFAOYSA-N
XLogP3.48
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Miransertib
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PF-4708671
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N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
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CGS 12066B-parent
CID 2689
Florquinitau
CID 118577045
Bms 345541
CID 9926054
Bag-956
CID 24882589

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
The IUPAC name of 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine (CID 170627356) is 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
The canonical SMILES for 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine is CNc1ncc(C#Cc2ccc3nc(C(F)F)n(C)c3c2)c2cc(N)ncc12.
What is the InChIKey of 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
The InChIKey is INNAOPMZROEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6/c1-24-19-14-10-25-17(23)8-13(14)12(9-26-19)5-3-11-4-6-15-16(7-11)28(2)20(27-15)18(21)22/h4,6-10,18H,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine?
4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine has a molecular weight of 378.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)-3-methylbenzimidazol-5-yl]ethynyl]-1-N-methyl-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 170627356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).