4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide

C27H25N7O2 — CID 66677064

IUPAC4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H25N7O2/c28-25-23-24(33-34(27(23)31-15-30-25)19-11-8-17(9-12-19)26(29)35)18-7-6-16-10-13-22(32-21(16)14-18)36-20-4-2-1-3-5-20/h1-7,10,13-15,17,19H,8-9,11-12H2,(H2,29,35)(H2,28,30,31)
InChIKeyBOCZHDPXHJPTPZ-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.63
Rot. Bonds5

About 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide

4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide (PubChem CID 66677064) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
PubChem CID66677064
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H25N7O2/c28-25-23-24(33-34(27(23)31-15-30-25)19-11-8-17(9-12-19)26(29)35)18-7-6-16-10-13-22(32-21(16)14-18)36-20-4-2-1-3-5-20/h1-7,10,13-15,17,19H,8-9,11-12H2,(H2,29,35)(H2,28,30,31)
InChIKeyBOCZHDPXHJPTPZ-UHFFFAOYSA-N
XLogP4.63
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
CID 66675812
carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
CID 130332111
4-[4-amino-3-(2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 90825625
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 90731949
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-(dimethylamino)acetamide
CID 122432700
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide (CID 66677064) is 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is BOCZHDPXHJPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c28-25-23-24(33-34(27(23)31-15-30-25)19-11-8-17(9-12-19)26(29)35)18-7-6-16-10-13-22(32-21(16)14-18)36-20-4-2-1-3-5-20/h1-7,10,13-15,17,19H,8-9,11-12H2,(H2,29,35)(H2,28,30,31).
What are the key properties of 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide?
4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66677064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).