N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene

C42H46N10O2 — CID 145275075

IUPACN-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene
SMILESCc1ccccc1C.Cc1ncnc(N)c1C.Nc1ncnc2c1c(-c1ccc(CNC(=O)c3ccc4ccccc4n3)cc1)nn2C1CCC(O)CC1
InChIInChI=1S/C28H27N7O2.C8H10.C6H9N3/c29-26-24-25(34-35(27(24)32-16-31-26)20-10-12-21(36)13-11-20)19-7-5-17(6-8-19)15-30-28(37)23-14-9-18-3-1-2-4-22(18)33-23;1-7-5-3-4-6-8(7)2;1-4-5(2)8-3-9-6(4)7/h1-9,14,16,20-21,36H,10-13,15H2,(H,30,37)(H2,29,31,32);3-6H,1-2H3;3H,1-2H3,(H2,7,8,9)
InChIKeyWIAMFLLSDJLXQN-UHFFFAOYSA-N
MW722.90 g/mol
LogP7.01
Rot. Bonds5

About N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene

N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene (PubChem CID 145275075) has the molecular formula C42H46N10O2 and a molecular weight of 722.90 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene
PubChem CID145275075
Molecular FormulaC42H46N10O2
Molecular Weight722.90 g/mol
Exact Mass722.38
IUPAC NameN-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene
SMILESCc1ccccc1C.Cc1ncnc(N)c1C.Nc1ncnc2c1c(-c1ccc(CNC(=O)c3ccc4ccccc4n3)cc1)nn2C1CCC(O)CC1
InChIInChI=1S/C28H27N7O2.C8H10.C6H9N3/c29-26-24-25(34-35(27(24)32-16-31-26)20-10-12-21(36)13-11-20)19-7-5-17(6-8-19)15-30-28(37)23-14-9-18-3-1-2-4-22(18)33-23;1-7-5-3-4-6-8(7)2;1-4-5(2)8-3-9-6(4)7/h1-9,14,16,20-21,36H,10-13,15H2,(H,30,37)(H2,29,31,32);3-6H,1-2H3;3H,1-2H3,(H2,7,8,9)
InChIKeyWIAMFLLSDJLXQN-UHFFFAOYSA-N
XLogP7.01
TPSA183.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 49871895
2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500276
US11001586, Example 63
CID 146402919
2-(Trans-4-hydroxycyclohexylamino)-4-{4-(quinolin-3-yl)-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 49871891
2-[(4-Hydroxycyclohexyl)amino]-4-(3-methyl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 49871892
4-(3-Ethyl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 49871893
3-[[4-Amino-3-(2-aminoquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008971
2-Fluoro-n-(trans-4-hydroxycyclohexyl)-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420910
2-Fluoro-n-(trans-4-hydroxycyclohexyl)-4-[7-(1-quinolin-6-ylethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420948
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 71289231
(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoyl]amino]butanoic acid
CID 117728348
N-[(5S)-6-amino-5-[[(2S)-2-aminopropanoyl]amino]-6-oxohexyl]-4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 117728942

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene?
The IUPAC name of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene (CID 145275075) is N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene.
What is the SMILES notation for N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene?
The canonical SMILES for N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene is Cc1ccccc1C.Cc1ncnc(N)c1C.Nc1ncnc2c1c(-c1ccc(CNC(=O)c3ccc4ccccc4n3)cc1)nn2C1CCC(O)CC1.
What is the InChIKey of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene?
The InChIKey is WIAMFLLSDJLXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2.C8H10.C6H9N3/c29-26-24-25(34-35(27(24)32-16-31-26)20-10-12-21(36)13-11-20)19-7-5-17(6-8-19)15-30-28(37)23-14-9-18-3-1-2-4-22(18)33-23;1-7-5-3-4-6-8(7)2;1-4-5(2)8-3-9-6(4)7/h1-9,14,16,20-21,36H,10-13,15H2,(H,30,37)(H2,29,31,32);3-6H,1-2H3;3H,1-2H3,(H2,7,8,9).
What are the key properties of N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene?
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene has a molecular weight of 722.90 g/mol, XLogP of 7.01, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]quinoline-2-carboxamide;5,6-dimethylpyrimidin-4-amine;1,2-xylene is sourced from PubChem (CID 145275075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).