carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine

C27H26ClN7O3 — CID 130332111

IUPACcarbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNC(=O)O.Nc1ncnc2c1c(-c1cc3nc(Oc4ccccc4)ccc3cc1Cl)nn2C1CCCCC1
InChIInChI=1S/C26H23ClN6O.CH3NO2/c27-20-13-16-11-12-22(34-18-9-5-2-6-10-18)31-21(16)14-19(20)24-23-25(28)29-15-30-26(23)33(32-24)17-7-3-1-4-8-17;2-1(3)4/h2,5-6,9-15,17H,1,3-4,7-8H2,(H2,28,29,30);2H2,(H,3,4)
InChIKeyYPNZUPWDDKPWTP-UHFFFAOYSA-N
MW532.00 g/mol
LogP6.20
Rot. Bonds4

About carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine

carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130332111) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Namecarbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130332111
Molecular FormulaC27H26ClN7O3
Molecular Weight532.00 g/mol
Exact Mass531.18
IUPAC Namecarbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNC(=O)O.Nc1ncnc2c1c(-c1cc3nc(Oc4ccccc4)ccc3cc1Cl)nn2C1CCCCC1
InChIInChI=1S/C26H23ClN6O.CH3NO2/c27-20-13-16-11-12-22(34-18-9-5-2-6-10-18)31-21(16)14-19(20)24-23-25(28)29-15-30-26(23)33(32-24)17-7-3-1-4-8-17;2-1(3)4/h2,5-6,9-15,17H,1,3-4,7-8H2,(H2,28,29,30);2H2,(H,3,4)
InChIKeyYPNZUPWDDKPWTP-UHFFFAOYSA-N
XLogP6.20
TPSA155.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
CID 66677064
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
CID 66676850
4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
CID 66676499
4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
CID 66675812
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]piperidine-1-carboxylic acid
CID 118253311
carbamic acid;3-cyclohexyl-1-(2-phenoxyquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 68898085
1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160544695
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
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 151590383

Frequently Asked Questions

What is the IUPAC name of carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine (CID 130332111) is carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine is NC(=O)O.Nc1ncnc2c1c(-c1cc3nc(Oc4ccccc4)ccc3cc1Cl)nn2C1CCCCC1.
What is the InChIKey of carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YPNZUPWDDKPWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O.CH3NO2/c27-20-13-16-11-12-22(34-18-9-5-2-6-10-18)31-21(16)14-19(20)24-23-25(28)29-15-30-26(23)33(32-24)17-7-3-1-4-8-17;2-1(3)4/h2,5-6,9-15,17H,1,3-4,7-8H2,(H2,28,29,30);2H2,(H,3,4).
What are the key properties of carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine?
carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 532.00 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130332111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).