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

C29H35N9O2S — CID 162655000

IUPAC4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-ylmethyl)-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)nc2N1Cc1cccs1
InChIInChI=1S/C29H35N9O2S/c1-5-23-27-35-34-18(2)38(27)24-16-30-29(33-26(24)37(23)17-21-7-6-14-41-21)32-22-9-8-19(15-25(22)40-4)28(39)31-20-10-12-36(3)13-11-20/h6-9,14-16,20,23H,5,10-13,17H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1
InChIKeyFRVZZHQYKGFUEH-HSZRJFAPSA-N
MW573.73 g/mol
LogP4.47
Rot. Bonds8

About 4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162655000) has the molecular formula C29H35N9O2S and a molecular weight of 573.73 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID162655000
Molecular FormulaC29H35N9O2S
Molecular Weight573.73 g/mol
Exact Mass573.26
IUPAC Name4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-ylmethyl)-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)nc2N1Cc1cccs1
InChIInChI=1S/C29H35N9O2S/c1-5-23-27-35-34-18(2)38(27)24-16-30-29(33-26(24)37(23)17-21-7-6-14-41-21)32-22-9-8-19(15-25(22)40-4)28(39)31-20-10-12-36(3)13-11-20/h6-9,14-16,20,23H,5,10-13,17H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1
InChIKeyFRVZZHQYKGFUEH-HSZRJFAPSA-N
XLogP4.47
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162655000) is 4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-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]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccs1.
What is the InChIKey of 4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is FRVZZHQYKGFUEH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35N9O2S/c1-5-23-27-35-34-18(2)38(27)24-16-30-29(33-26(24)37(23)17-21-7-6-14-41-21)32-22-9-8-19(15-25(22)40-4)28(39)31-20-10-12-36(3)13-11-20/h6-9,14-16,20,23H,5,10-13,17H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1.
What are the key properties of 4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-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-1-methyl-5-(thiophen-2-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 573.73 g/mol, XLogP of 4.47, 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-1-methyl-5-(thiophen-2-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 162655000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).