4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

C30H36N10O2 — CID 162649453

IUPAC4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1Cc1ccccc1
InChIInChI=1S/C30H36N10O2/c1-5-24-28-35-34-20(2)40(28)25-18-31-30(33-27(25)39(24)19-21-9-7-6-8-10-21)32-23-12-11-22(17-26(23)42-4)29(41)36-38-15-13-37(3)14-16-38/h6-12,17-18,24H,5,13-16,19H2,1-4H3,(H,36,41)(H,31,32,33)/t24-/m1/s1
InChIKeyINBHXNZJARFRRF-XMMPIXPASA-N
MW568.69 g/mol
LogP3.48
Rot. Bonds8

About 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 162649453) has the molecular formula C30H36N10O2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID162649453
Molecular FormulaC30H36N10O2
Molecular Weight568.69 g/mol
Exact Mass568.30
IUPAC Name4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1Cc1ccccc1
InChIInChI=1S/C30H36N10O2/c1-5-24-28-35-34-20(2)40(28)25-18-31-30(33-27(25)39(24)19-21-9-7-6-8-10-21)32-23-12-11-22(17-26(23)42-4)29(41)36-38-15-13-37(3)14-16-38/h6-12,17-18,24H,5,13-16,19H2,1-4H3,(H,36,41)(H,31,32,33)/t24-/m1/s1
InChIKeyINBHXNZJARFRRF-XMMPIXPASA-N
XLogP3.48
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (CID 162649453) is 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1Cc1ccccc1.
What is the InChIKey of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is INBHXNZJARFRRF-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36N10O2/c1-5-24-28-35-34-20(2)40(28)25-18-31-30(33-27(25)39(24)19-21-9-7-6-8-10-21)32-23-12-11-22(17-26(23)42-4)29(41)36-38-15-13-37(3)14-16-38/h6-12,17-18,24H,5,13-16,19H2,1-4H3,(H,36,41)(H,31,32,33)/t24-/m1/s1.
What are the key properties of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 568.69 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 162649453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).