N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane

C32H33F2N7O2 — CID 145043285

IUPACN-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane
SMILESC.CC(=O)Nc1cc(Nc2nc(-c3nn(Cc4c(F)cc(O)cc4F)c4ccccc34)nc3c2CC(C)(C)CC3)ccn1
InChIInChI=1S/C31H29F2N7O2.CH4/c1-17(41)35-27-12-18(9-11-34-27)36-29-21-15-31(2,3)10-8-25(21)37-30(38-29)28-20-6-4-5-7-26(20)40(39-28)16-22-23(32)13-19(42)14-24(22)33;/h4-7,9,11-14,42H,8,10,15-16H2,1-3H3,(H2,34,35,36,37,38,41);1H4
InChIKeyNHGBGEPDAGLCOX-UHFFFAOYSA-N
MW585.66 g/mol
LogP6.77
Rot. Bonds6

About N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane

N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane (PubChem CID 145043285) has the molecular formula C32H33F2N7O2 and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane.

Molecular Properties

Compound NameN-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane
PubChem CID145043285
Molecular FormulaC32H33F2N7O2
Molecular Weight585.66 g/mol
Exact Mass585.27
IUPAC NameN-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane
SMILESC.CC(=O)Nc1cc(Nc2nc(-c3nn(Cc4c(F)cc(O)cc4F)c4ccccc34)nc3c2CC(C)(C)CC3)ccn1
InChIInChI=1S/C31H29F2N7O2.CH4/c1-17(41)35-27-12-18(9-11-34-27)36-29-21-15-31(2,3)10-8-25(21)37-30(38-29)28-20-6-4-5-7-26(20)40(39-28)16-22-23(32)13-19(42)14-24(22)33;/h4-7,9,11-14,42H,8,10,15-16H2,1-3H3,(H2,34,35,36,37,38,41);1H4
InChIKeyNHGBGEPDAGLCOX-UHFFFAOYSA-N
XLogP6.77
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane with MolForge

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Related Compounds

N-[4-[[2-[1-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 137254615
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962590
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
CID 137254613
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962673
N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 145043647
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158191378

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane?
The IUPAC name of N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane (CID 145043285) is N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane.
What is the SMILES notation for N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane?
The canonical SMILES for N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane is C.CC(=O)Nc1cc(Nc2nc(-c3nn(Cc4c(F)cc(O)cc4F)c4ccccc34)nc3c2CC(C)(C)CC3)ccn1.
What is the InChIKey of N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane?
The InChIKey is NHGBGEPDAGLCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O2.CH4/c1-17(41)35-27-12-18(9-11-34-27)36-29-21-15-31(2,3)10-8-25(21)37-30(38-29)28-20-6-4-5-7-26(20)40(39-28)16-22-23(32)13-19(42)14-24(22)33;/h4-7,9,11-14,42H,8,10,15-16H2,1-3H3,(H2,34,35,36,37,38,41);1H4.
What are the key properties of N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane?
N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane has a molecular weight of 585.66 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane is sourced from PubChem (CID 145043285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).