tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate

C39H50N10O4 — CID 90148150

IUPACtert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(CCNC(=O)OC(C)(C)C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C39H50N10O4/c1-39(2,3)53-38(51)41-16-17-47-18-20-48(21-19-47)27-11-13-28(14-12-27)49-36-33(35(40)42-24-43-36)34(45-49)26-10-15-29(32(23-26)52-5)44-37(50)31-22-25-8-6-7-9-30(25)46(31)4/h6-10,15,22-24,27-28H,11-14,16-21H2,1-5H3,(H,41,51)(H,44,50)(H2,40,42,43)
InChIKeyFRUAPKKNQNEVRR-UHFFFAOYSA-N
MW722.90 g/mol
LogP5.45
Rot. Bonds9

About tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 90148150) has the molecular formula C39H50N10O4 and a molecular weight of 722.90 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate
PubChem CID90148150
Molecular FormulaC39H50N10O4
Molecular Weight722.90 g/mol
Exact Mass722.40
IUPAC Nametert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(CCNC(=O)OC(C)(C)C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C39H50N10O4/c1-39(2,3)53-38(51)41-16-17-47-18-20-48(21-19-47)27-11-13-28(14-12-27)49-36-33(35(40)42-24-43-36)34(45-49)26-10-15-29(32(23-26)52-5)44-37(50)31-22-25-8-6-7-9-30(25)46(31)4/h6-10,15,22-24,27-28H,11-14,16-21H2,1-5H3,(H,41,51)(H,44,50)(H2,40,42,43)
InChIKeyFRUAPKKNQNEVRR-UHFFFAOYSA-N
XLogP5.45
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate with MolForge

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Related Compounds

N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 90148178
N-[4-[4-amino-1-[4-[4-[2-[[2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 90148180
N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 155070058
N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 134396661
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
N-[4-[4-amino-1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 22347154
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 20817083
N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 157150912
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)
CID 86586264
N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide;N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide;N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 158129370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate (CID 90148150) is tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate is COc1cc(-c2nn(C3CCC(N4CCN(CCNC(=O)OC(C)(C)C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is FRUAPKKNQNEVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N10O4/c1-39(2,3)53-38(51)41-16-17-47-18-20-48(21-19-47)27-11-13-28(14-12-27)49-36-33(35(40)42-24-43-36)34(45-49)26-10-15-29(32(23-26)52-5)44-37(50)31-22-25-8-6-7-9-30(25)46(31)4/h6-10,15,22-24,27-28H,11-14,16-21H2,1-5H3,(H,41,51)(H,44,50)(H2,40,42,43).
What are the key properties of tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 722.90 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 90148150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).