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

C29H35N9O3 — CID 162644200

IUPAC4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-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)nc2N1Cc1ccoc1
InChIInChI=1S/C29H35N9O3/c1-5-23-27-35-34-18(2)38(27)24-15-30-29(33-26(24)37(23)16-19-10-13-41-17-19)32-22-7-6-20(14-25(22)40-4)28(39)31-21-8-11-36(3)12-9-21/h6-7,10,13-15,17,21,23H,5,8-9,11-12,16H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1
InChIKeyUNVPHVSVVHLLKD-HSZRJFAPSA-N
MW557.66 g/mol
LogP4.01
Rot. Bonds8

About 4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-1-methyl-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-(furan-3-ylmethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162644200) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-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)-4-ethyl-5-(furan-3-ylmethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID162644200
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-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)nc2N1Cc1ccoc1
InChIInChI=1S/C29H35N9O3/c1-5-23-27-35-34-18(2)38(27)24-15-30-29(33-26(24)37(23)16-19-10-13-41-17-19)32-22-7-6-20(14-25(22)40-4)28(39)31-21-8-11-36(3)12-9-21/h6-7,10,13-15,17,21,23H,5,8-9,11-12,16H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1
InChIKeyUNVPHVSVVHLLKD-HSZRJFAPSA-N
XLogP4.01
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-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)-4-ethyl-5-(furan-3-ylmethyl)-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)-4-ethyl-5-(furan-3-ylmethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162644200) is 4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-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)-4-ethyl-5-(furan-3-ylmethyl)-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)-4-ethyl-5-(furan-3-ylmethyl)-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)nc2N1Cc1ccoc1.
What is the InChIKey of 4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-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 UNVPHVSVVHLLKD-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-5-23-27-35-34-18(2)38(27)24-15-30-29(33-26(24)37(23)16-19-10-13-41-17-19)32-22-7-6-20(14-25(22)40-4)28(39)31-21-8-11-36(3)12-9-21/h6-7,10,13-15,17,21,23H,5,8-9,11-12,16H2,1-4H3,(H,31,39)(H,30,32,33)/t23-/m1/s1.
What are the key properties of 4-[[(4R)-4-ethyl-5-(furan-3-ylmethyl)-1-methyl-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-(furan-3-ylmethyl)-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 557.66 g/mol, XLogP of 4.01, 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-(furan-3-ylmethyl)-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 162644200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).