[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C26H25N5O2 — CID 10274930

IUPAC[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCc1cc(Nc2ncnc3cnc(N4CC5C(CO)C5C4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C26H25N5O2/c1-16-9-17(7-8-24(16)33-18-5-3-2-4-6-18)30-26-19-10-25(27-11-23(19)28-15-29-26)31-12-20-21(13-31)22(20)14-32/h2-11,15,20-22,32H,12-14H2,1H3,(H,28,29,30)
InChIKeyMBUVXGMMMQCZOE-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.54
Rot. Bonds6

About [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 10274930) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID10274930
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCc1cc(Nc2ncnc3cnc(N4CC5C(CO)C5C4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C26H25N5O2/c1-16-9-17(7-8-24(16)33-18-5-3-2-4-6-18)30-26-19-10-25(27-11-23(19)28-15-29-26)31-12-20-21(13-31)22(20)14-32/h2-11,15,20-22,32H,12-14H2,1H3,(H,28,29,30)
InChIKeyMBUVXGMMMQCZOE-UHFFFAOYSA-N
XLogP4.54
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]cyclopropanecarboxamide
CID 10300234
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
[(1S,5R)-3-[[4-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 44586019
[3-[[4-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 22557064
N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
CID 10302751
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
CID 11318477
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085
(E)-3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 22484233

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 10274930) is [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is Cc1cc(Nc2ncnc3cnc(N4CC5C(CO)C5C4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is MBUVXGMMMQCZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-9-17(7-8-24(16)33-18-5-3-2-4-6-18)30-26-19-10-25(27-11-23(19)28-15-29-26)31-12-20-21(13-31)22(20)14-32/h2-11,15,20-22,32H,12-14H2,1H3,(H,28,29,30).
What are the key properties of [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 439.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 10274930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).