1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine

C28H30F2N10O2 — CID 171830747

IUPAC1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine
SMILESCOc1cc2c(cc1Nc1ccc(OC3CCN(C)CC3)nn1)ncn2-c1ccc(C(F)F)c(-n2nc(N)cc2C)n1
InChIInChI=1S/C28H30F2N10O2/c1-16-12-23(31)37-40(16)28-18(27(29)30)4-6-25(34-28)39-15-32-19-13-20(22(41-3)14-21(19)39)33-24-5-7-26(36-35-24)42-17-8-10-38(2)11-9-17/h4-7,12-15,17,27H,8-11H2,1-3H3,(H2,31,37)(H,33,35)
InChIKeyWKLUGBDLJXGFKR-UHFFFAOYSA-N
MW576.61 g/mol
LogP4.45
Rot. Bonds8

About 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine

1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine (PubChem CID 171830747) has the molecular formula C28H30F2N10O2 and a molecular weight of 576.61 g/mol. Its IUPAC name is 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine
PubChem CID171830747
Molecular FormulaC28H30F2N10O2
Molecular Weight576.61 g/mol
Exact Mass576.25
IUPAC Name1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine
SMILESCOc1cc2c(cc1Nc1ccc(OC3CCN(C)CC3)nn1)ncn2-c1ccc(C(F)F)c(-n2nc(N)cc2C)n1
InChIInChI=1S/C28H30F2N10O2/c1-16-12-23(31)37-40(16)28-18(27(29)30)4-6-25(34-28)39-15-32-19-13-20(22(41-3)14-21(19)39)33-24-5-7-26(36-35-24)42-17-8-10-38(2)11-9-17/h4-7,12-15,17,27H,8-11H2,1-3H3,(H2,31,37)(H,33,35)
InChIKeyWKLUGBDLJXGFKR-UHFFFAOYSA-N
XLogP4.45
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine with MolForge

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Related Compounds

1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 171830712
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(6-methylpyridazin-3-yl)amino]imidazo[4,5-c]pyridin-1-yl]-3-pyridinyl]ethanone
CID 175985370
1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168992009
1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991715
2-(difluoromethyl)-1-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine
CID 63733911
2-methyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
CID 80872793
4-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-5-amine
CID 117488480
5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxamide
CID 24831151
N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140758
1-[3-(difluoromethyl)-6-[N-ethenyl-2-methyl-5-(methylamino)-4-[[6-(1-methyl-2-oxopyrrolidin-3-yl)pyridazin-3-yl]amino]anilino]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 174350337
1-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]propan-2-amine
CID 117446741
6-(1-methylpiperidin-4-yl)oxypyrimidine-2,4-diamine
CID 80873922

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine?
The IUPAC name of 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine (CID 171830747) is 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine.
What is the SMILES notation for 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine?
The canonical SMILES for 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine is COc1cc2c(cc1Nc1ccc(OC3CCN(C)CC3)nn1)ncn2-c1ccc(C(F)F)c(-n2nc(N)cc2C)n1.
What is the InChIKey of 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine?
The InChIKey is WKLUGBDLJXGFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N10O2/c1-16-12-23(31)37-40(16)28-18(27(29)30)4-6-25(34-28)39-15-32-19-13-20(22(41-3)14-21(19)39)33-24-5-7-26(36-35-24)42-17-8-10-38(2)11-9-17/h4-7,12-15,17,27H,8-11H2,1-3H3,(H2,31,37)(H,33,35).
What are the key properties of 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine?
1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine has a molecular weight of 576.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-amino-5-methylpyrazol-1-yl)-5-(difluoromethyl)-2-pyridinyl]-6-methoxy-N-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]benzimidazol-5-amine is sourced from PubChem (CID 171830747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).