3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine

C47H32N14 — CID 137387262

IUPAC3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
SMILESCc1cc2ccc(-c3nccc(Nc4ccc5[nH]nc(-c6cc(Nc7ccc8[nH]ncc8c7)nc(-c7ccc8cc(-c9ncc%10ccccc%10n9)[nH]c8c7)n6)c5c4)n3)cc2[nH]1
InChIInChI=1S/C47H32N14/c1-25-16-26-6-8-28(19-38(26)51-25)45-48-15-14-42(57-45)52-33-11-13-37-34(21-33)44(61-60-37)40-22-43(53-32-10-12-36-31(17-32)24-50-59-36)58-46(56-40)29-9-7-27-18-41(54-39(27)20-29)47-49-23-30-4-2-3-5-35(30)55-47/h2-24,51,54H,1H3,(H,50,59)(H,60,61)(H,48,52,57)(H,53,56,58)
InChIKeyLCOLWWJBOLJHFD-UHFFFAOYSA-N
MW792.87 g/mol
LogP10.39
Rot. Bonds8

About 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine

3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine (PubChem CID 137387262) has the molecular formula C47H32N14 and a molecular weight of 792.87 g/mol. Its IUPAC name is 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine.

Molecular Properties

Compound Name3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
PubChem CID137387262
Molecular FormulaC47H32N14
Molecular Weight792.87 g/mol
Exact Mass792.29
IUPAC Name3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
SMILESCc1cc2ccc(-c3nccc(Nc4ccc5[nH]nc(-c6cc(Nc7ccc8[nH]ncc8c7)nc(-c7ccc8cc(-c9ncc%10ccccc%10n9)[nH]c8c7)n6)c5c4)n3)cc2[nH]1
InChIInChI=1S/C47H32N14/c1-25-16-26-6-8-28(19-38(26)51-25)45-48-15-14-42(57-45)52-33-11-13-37-34(21-33)44(61-60-37)40-22-43(53-32-10-12-36-31(17-32)24-50-59-36)58-46(56-40)29-9-7-27-18-41(54-39(27)20-29)47-49-23-30-4-2-3-5-35(30)55-47/h2-24,51,54H,1H3,(H,50,59)(H,60,61)(H,48,52,57)(H,53,56,58)
InChIKeyLCOLWWJBOLJHFD-UHFFFAOYSA-N
XLogP10.39
TPSA190.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.87
LogP ≤ 510.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
The IUPAC name of 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine (CID 137387262) is 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine.
What is the SMILES notation for 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
The canonical SMILES for 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine is Cc1cc2ccc(-c3nccc(Nc4ccc5[nH]nc(-c6cc(Nc7ccc8[nH]ncc8c7)nc(-c7ccc8cc(-c9ncc%10ccccc%10n9)[nH]c8c7)n6)c5c4)n3)cc2[nH]1.
What is the InChIKey of 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
The InChIKey is LCOLWWJBOLJHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N14/c1-25-16-26-6-8-28(19-38(26)51-25)45-48-15-14-42(57-45)52-33-11-13-37-34(21-33)44(61-60-37)40-22-43(53-32-10-12-36-31(17-32)24-50-59-36)58-46(56-40)29-9-7-27-18-41(54-39(27)20-29)47-49-23-30-4-2-3-5-35(30)55-47/h2-24,51,54H,1H3,(H,50,59)(H,60,61)(H,48,52,57)(H,53,56,58).
What are the key properties of 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine?
3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine has a molecular weight of 792.87 g/mol, XLogP of 10.39, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1H-indazol-5-ylamino)-2-(2-quinazolin-2-yl-1H-indol-6-yl)pyrimidin-4-yl]-N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine is sourced from PubChem (CID 137387262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).