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

C28H33N9O3 — CID 156775101

IUPAC4-[[(4R)-4-ethyl-5-(furan-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)nc2N1Cc1ccoc1
InChIInChI=1S/C28H33N9O3/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
InChIKeyKZECJTRTXIDCQE-JOCHJYFZSA-N
MW543.63 g/mol
LogP3.70
Rot. Bonds8

About 4-[[(4R)-4-ethyl-5-(furan-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-(furan-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 156775101) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-5-(furan-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-(furan-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID156775101
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name4-[[(4R)-4-ethyl-5-(furan-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)nc2N1Cc1ccoc1
InChIInChI=1S/C28H33N9O3/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
InChIKeyKZECJTRTXIDCQE-JOCHJYFZSA-N
XLogP3.70
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-ethyl-5-(furan-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-(furan-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 156775101) is 4-[[(4R)-4-ethyl-5-(furan-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-(furan-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-(furan-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)nc2N1Cc1ccoc1.
What is the InChIKey of 4-[[(4R)-4-ethyl-5-(furan-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 KZECJTRTXIDCQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33N9O3/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-(furan-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-(furan-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 543.63 g/mol, XLogP of 3.70, 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)-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 156775101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).