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

C29H39N9O2 — CID 162643679

IUPAC4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H39N9O2/c1-5-23-27-35-34-18(2)37(27)24-17-30-29(33-26(24)38(23)21-8-6-7-9-21)32-22-11-10-19(16-25(22)40-4)28(39)31-20-12-14-36(3)15-13-20/h10-11,16-17,20-21,23H,5-9,12-15H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1
InChIKeyQWAOMERKQXGSJH-HSZRJFAPSA-N
MW545.69 g/mol
LogP4.16
Rot. Bonds7

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

4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162643679) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID162643679
Molecular FormulaC29H39N9O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC Name4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C29H39N9O2/c1-5-23-27-35-34-18(2)37(27)24-17-30-29(33-26(24)38(23)21-8-6-7-9-21)32-22-11-10-19(16-25(22)40-4)28(39)31-20-12-14-36(3)15-13-20/h10-11,16-17,20-21,23H,5-9,12-15H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1
InChIKeyQWAOMERKQXGSJH-HSZRJFAPSA-N
XLogP4.16
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162643679) is 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is QWAOMERKQXGSJH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-5-23-27-35-34-18(2)37(27)24-17-30-29(33-26(24)38(23)21-8-6-7-9-21)32-22-11-10-19(16-25(22)40-4)28(39)31-20-12-14-36(3)15-13-20/h10-11,16-17,20-21,23H,5-9,12-15H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1.
What are the key properties of 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 545.69 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 162643679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).