2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine

C48H40Br2N14 — CID 87957243

IUPAC2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3c(ccn3Cc3ccccc3)c2)nc1NCc1ccccn1.Brc1cnc(Nc2ccc3c(cnn3Cc3ccccn3)c2)nc1NCc1ccccn1
InChIInChI=1S/C25H21BrN6.C23H19BrN8/c26-22-16-29-25(31-24(22)28-15-21-8-4-5-12-27-21)30-20-9-10-23-19(14-20)11-13-32(23)17-18-6-2-1-3-7-18;24-20-14-28-23(31-22(20)27-13-18-5-1-3-9-25-18)30-17-7-8-21-16(11-17)12-29-32(21)15-19-6-2-4-10-26-19/h1-14,16H,15,17H2,(H2,28,29,30,31);1-12,14H,13,15H2,(H2,27,28,30,31)
InChIKeyKOQPUFTYTMHNHV-UHFFFAOYSA-N
MW972.75 g/mol
LogP10.78
Rot. Bonds14

About 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine

2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 87957243) has the molecular formula C48H40Br2N14 and a molecular weight of 972.75 g/mol. Its IUPAC name is 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID87957243
Molecular FormulaC48H40Br2N14
Molecular Weight972.75 g/mol
Exact Mass970.19
IUPAC Name2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine
SMILESBrc1cnc(Nc2ccc3c(ccn3Cc3ccccc3)c2)nc1NCc1ccccn1.Brc1cnc(Nc2ccc3c(cnn3Cc3ccccn3)c2)nc1NCc1ccccn1
InChIInChI=1S/C25H21BrN6.C23H19BrN8/c26-22-16-29-25(31-24(22)28-15-21-8-4-5-12-27-21)30-20-9-10-23-19(14-20)11-13-32(23)17-18-6-2-1-3-7-18;24-20-14-28-23(31-22(20)27-13-18-5-1-3-9-25-18)30-17-7-8-21-16(11-17)12-29-32(21)15-19-6-2-4-10-26-19/h1-14,16H,15,17H2,(H2,28,29,30,31);1-12,14H,13,15H2,(H2,27,28,30,31)
InChIKeyKOQPUFTYTMHNHV-UHFFFAOYSA-N
XLogP10.78
TPSA161.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.75
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine (CID 87957243) is 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine is Brc1cnc(Nc2ccc3c(ccn3Cc3ccccc3)c2)nc1NCc1ccccn1.Brc1cnc(Nc2ccc3c(cnn3Cc3ccccn3)c2)nc1NCc1ccccn1.
What is the InChIKey of 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is KOQPUFTYTMHNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6.C23H19BrN8/c26-22-16-29-25(31-24(22)28-15-21-8-4-5-12-27-21)30-20-9-10-23-19(14-20)11-13-32(23)17-18-6-2-1-3-7-18;24-20-14-28-23(31-22(20)27-13-18-5-1-3-9-25-18)30-17-7-8-21-16(11-17)12-29-32(21)15-19-6-2-4-10-26-19/h1-14,16H,15,17H2,(H2,28,29,30,31);1-12,14H,13,15H2,(H2,27,28,30,31).
What are the key properties of 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine?
2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 972.75 g/mol, XLogP of 10.78, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylindol-5-yl)-5-bromo-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;5-bromo-4-N-(pyridin-2-ylmethyl)-2-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 87957243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).