2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine

C29H31N9 — CID 23536255

IUPAC2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(Cc2cccc(Nc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)n3)c2)CC1
InChIInChI=1S/C29H31N9/c1-36-12-14-37(15-13-36)19-23-8-5-9-25(16-23)33-28-30-21-31-29(35-28)34-26-10-11-27-24(17-26)18-32-38(27)20-22-6-3-2-4-7-22/h2-11,16-18,21H,12-15,19-20H2,1H3,(H2,30,31,33,34,35)
InChIKeyCPENZVZGEQVEJZ-UHFFFAOYSA-N
MW505.63 g/mol
LogP4.50
Rot. Bonds8

About 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine

2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 23536255) has the molecular formula C29H31N9 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID23536255
Molecular FormulaC29H31N9
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC Name2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(Cc2cccc(Nc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)n3)c2)CC1
InChIInChI=1S/C29H31N9/c1-36-12-14-37(15-13-36)19-23-8-5-9-25(16-23)33-28-30-21-31-29(35-28)34-26-10-11-27-24(17-26)18-32-38(27)20-22-6-3-2-4-7-22/h2-11,16-18,21H,12-15,19-20H2,1H3,(H2,30,31,33,34,35)
InChIKeyCPENZVZGEQVEJZ-UHFFFAOYSA-N
XLogP4.50
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine (CID 23536255) is 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine is CN1CCN(Cc2cccc(Nc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)n3)c2)CC1.
What is the InChIKey of 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CPENZVZGEQVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9/c1-36-12-14-37(15-13-36)19-23-8-5-9-25(16-23)33-28-30-21-31-29(35-28)34-26-10-11-27-24(17-26)18-32-38(27)20-22-6-3-2-4-7-22/h2-11,16-18,21H,12-15,19-20H2,1H3,(H2,30,31,33,34,35).
What are the key properties of 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine?
2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 505.63 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23536255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).