2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C63H63BClN13O2 — CID 159135126

IUPAC2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCN1CCC(n2ccc3ccc(-c4nc(Nc5ccc6[nH]ncc6c5)c5ccccc5n4)cc32)C1.CN1CCC(n2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1.Clc1nc(Nc2ccc3c(c2)C=NC3)c2ccccc2n1
InChIInChI=1S/C28H25N7.C19H27BN2O2.C16H11ClN4/c1-34-12-11-22(17-34)35-13-10-18-6-7-19(15-26(18)35)27-31-25-5-3-2-4-23(25)28(32-27)30-21-8-9-24-20(14-21)16-29-33-24;1-18(2)19(3,4)24-20(23-18)15-7-6-14-8-11-22(17(14)12-15)16-9-10-21(5)13-16;17-16-20-14-4-2-1-3-13(14)15(21-16)19-12-6-5-10-8-18-9-11(10)7-12/h2-10,13-16,22H,11-12,17H2,1H3,(H,29,33)(H,30,31,32);6-8,11-12,16H,9-10,13H2,1-5H3;1-7,9H,8H2,(H,19,20,21)
InChIKeyKHJVSJKCHRDVBY-UHFFFAOYSA-N
MW1080.55 g/mol
LogP12.52
Rot. Bonds8

About 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 159135126) has the molecular formula C63H63BClN13O2 and a molecular weight of 1080.55 g/mol. Its IUPAC name is 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID159135126
Molecular FormulaC63H63BClN13O2
Molecular Weight1080.55 g/mol
Exact Mass1079.50
IUPAC Name2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCN1CCC(n2ccc3ccc(-c4nc(Nc5ccc6[nH]ncc6c5)c5ccccc5n4)cc32)C1.CN1CCC(n2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1.Clc1nc(Nc2ccc3c(c2)C=NC3)c2ccccc2n1
InChIInChI=1S/C28H25N7.C19H27BN2O2.C16H11ClN4/c1-34-12-11-22(17-34)35-13-10-18-6-7-19(15-26(18)35)27-31-25-5-3-2-4-23(25)28(32-27)30-21-8-9-24-20(14-21)16-29-33-24;1-18(2)19(3,4)24-20(23-18)15-7-6-14-8-11-22(17(14)12-15)16-9-10-21(5)13-16;17-16-20-14-4-2-1-3-13(14)15(21-16)19-12-6-5-10-8-18-9-11(10)7-12/h2-10,13-16,22H,11-12,17H2,1H3,(H,29,33)(H,30,31,32);6-8,11-12,16H,9-10,13H2,1-5H3;1-7,9H,8H2,(H,19,20,21)
InChIKeyKHJVSJKCHRDVBY-UHFFFAOYSA-N
XLogP12.52
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.55
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole with MolForge

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Related Compounds

3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
3-(1h-Indazol-4-yl)-7-(4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 52949635
6-(1H-indazol-6-yl)-N-[4-[(1R,4R)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 168276067
2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[(1S,4S)-5-[4-(5-methylpyrimidin-2-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 68072922
1,2-bis[3-fluoro-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]hydrazine
CID 156501395
1-[2-(1,1-difluoroethyl)piperidin-1-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-[5-(3,4-dimethylpyrazol-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;N-[5-(2-methylpiperidin-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;N-[5-(4-methylpiperidin-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)imidazo[2,1-a]isoquinoline;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 159984147
1-[2-(1,1-difluoroethyl)piperidin-1-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;N-[5-(3,5-dimethylpyrazol-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;N-[5-(2-methylpiperidin-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;N-[5-(4-methylpiperidin-1-yl)naphthalen-2-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)imidazo[2,1-a]isoquinoline;8-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 160958860
3-(1H-indazol-4-yl)-7-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177989
3-(1H-indazol-4-yl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177995
7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylphenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177996
3-(1H-indazol-4-yl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;hydrochloride
CID 66877665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 159135126) is 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CN1CCC(n2ccc3ccc(-c4nc(Nc5ccc6[nH]ncc6c5)c5ccccc5n4)cc32)C1.CN1CCC(n2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)C1.Clc1nc(Nc2ccc3c(c2)C=NC3)c2ccccc2n1.
What is the InChIKey of 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is KHJVSJKCHRDVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7.C19H27BN2O2.C16H11ClN4/c1-34-12-11-22(17-34)35-13-10-18-6-7-19(15-26(18)35)27-31-25-5-3-2-4-23(25)28(32-27)30-21-8-9-24-20(14-21)16-29-33-24;1-18(2)19(3,4)24-20(23-18)15-7-6-14-8-11-22(17(14)12-15)16-9-10-21(5)13-16;17-16-20-14-4-2-1-3-13(14)15(21-16)19-12-6-5-10-8-18-9-11(10)7-12/h2-10,13-16,22H,11-12,17H2,1H3,(H,29,33)(H,30,31,32);6-8,11-12,16H,9-10,13H2,1-5H3;1-7,9H,8H2,(H,19,20,21).
What are the key properties of 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 1080.55 g/mol, XLogP of 12.52, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-isoindol-5-yl)quinazolin-4-amine;N-(1H-indazol-5-yl)-2-[1-(1-methylpyrrolidin-3-yl)indol-6-yl]quinazolin-4-amine;1-(1-methylpyrrolidin-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 159135126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).