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

C28H33N9O2S — CID 156775106

IUPAC4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
InChIInChI=1S/C28H33N9O2S/c1-4-22-26-34-30-17-37(26)23-14-29-28(33-25(23)36(22)15-18-9-12-40-16-18)32-21-6-5-19(13-24(21)39-3)27(38)31-20-7-10-35(2)11-8-20/h5-6,9,12-14,16-17,20,22H,4,7-8,10-11,15H2,1-3H3,(H,31,38)(H,29,32,33)/t22-/m1/s1
InChIKeyZHAWZXKTPNATHF-JOCHJYFZSA-N
MW559.70 g/mol
LogP4.17
Rot. Bonds8

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

4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 156775106) has the molecular formula C28H33N9O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-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)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID156775106
Molecular FormulaC28H33N9O2S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC Name4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
InChIInChI=1S/C28H33N9O2S/c1-4-22-26-34-30-17-37(26)23-14-29-28(33-25(23)36(22)15-18-9-12-40-16-18)32-21-6-5-19(13-24(21)39-3)27(38)31-20-7-10-35(2)11-8-20/h5-6,9,12-14,16-17,20,22H,4,7-8,10-11,15H2,1-3H3,(H,31,38)(H,29,32,33)/t22-/m1/s1
InChIKeyZHAWZXKTPNATHF-JOCHJYFZSA-N
XLogP4.17
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-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)-4-ethyl-5-(thiophen-3-ylmethyl)-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)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 156775106) is 4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-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)-4-ethyl-5-(thiophen-3-ylmethyl)-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)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1.
What is the InChIKey of 4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZHAWZXKTPNATHF-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N9O2S/c1-4-22-26-34-30-17-37(26)23-14-29-28(33-25(23)36(22)15-18-9-12-40-16-18)32-21-6-5-19(13-24(21)39-3)27(38)31-20-7-10-35(2)11-8-20/h5-6,9,12-14,16-17,20,22H,4,7-8,10-11,15H2,1-3H3,(H,31,38)(H,29,32,33)/t22-/m1/s1.
What are the key properties of 4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-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 559.70 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-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 156775106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).