methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate

C22H24ClN7O4 — CID 138522710

IUPACmethyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(CCNC(=O)OC(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H24ClN7O4/c1-22(2,3)34-21(32)25-7-8-30-19-14(18(24)26-10-27-19)16(29-30)17-15(23)12-6-5-11(20(31)33-4)9-13(12)28-17/h5-6,9-10,28H,7-8H2,1-4H3,(H,25,32)(H2,24,26,27)
InChIKeyVRKLFSCENCFASY-UHFFFAOYSA-N
MW485.93 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate

methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate (PubChem CID 138522710) has the molecular formula C22H24ClN7O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
PubChem CID138522710
Molecular FormulaC22H24ClN7O4
Molecular Weight485.93 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)c(-c3nn(CCNC(=O)OC(C)(C)C)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C22H24ClN7O4/c1-22(2,3)34-21(32)25-7-8-30-19-14(18(24)26-10-27-19)16(29-30)17-15(23)12-6-5-11(20(31)33-4)9-13(12)28-17/h5-6,9-10,28H,7-8H2,1-4H3,(H,25,32)(H2,24,26,27)
InChIKeyVRKLFSCENCFASY-UHFFFAOYSA-N
XLogP3.52
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-hydroxyethyl)-1H-indole-6-carboxamide
CID 138522624
methyl 2-[4-amino-1-(3-hydroxycyclopentyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate
CID 137253804
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(2-phenylethyl)-1H-indole-6-carboxamide
CID 138522582
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-yl)-1H-indole-6-carboxamide
CID 138522584
1-tert-butyl-3-[3-chloro-6-(methoxymethyl)-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 137254472
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
CID 137253774
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxamide
CID 137253779
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-7-hydroxyindole-1-carboxylic acid
CID 150314856
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate (CID 138522710) is methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate is COC(=O)c1ccc2c(Cl)c(-c3nn(CCNC(=O)OC(C)(C)C)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
The InChIKey is VRKLFSCENCFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O4/c1-22(2,3)34-21(32)25-7-8-30-19-14(18(24)26-10-27-19)16(29-30)17-15(23)12-6-5-11(20(31)33-4)9-13(12)28-17/h5-6,9-10,28H,7-8H2,1-4H3,(H,25,32)(H2,24,26,27).
What are the key properties of methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate?
methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate has a molecular weight of 485.93 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-1H-indole-6-carboxylate is sourced from PubChem (CID 138522710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).