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

C30H41N9O2 — CID 156775104

IUPAC4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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)nc2N1CC1CCCCC1
InChIInChI=1S/C30H41N9O2/c1-4-24-28-36-32-19-39(28)25-17-31-30(35-27(25)38(24)18-20-8-6-5-7-9-20)34-23-11-10-21(16-26(23)41-3)29(40)33-22-12-14-37(2)15-13-22/h10-11,16-17,19-20,22,24H,4-9,12-15,18H2,1-3H3,(H,33,40)(H,31,34,35)/t24-/m1/s1
InChIKeyIUQCUPONKHCDCN-XMMPIXPASA-N
MW559.72 g/mol
LogP4.48
Rot. Bonds8

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

4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 156775104) has the molecular formula C30H41N9O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID156775104
Molecular FormulaC30H41N9O2
Molecular Weight559.72 g/mol
Exact Mass559.34
IUPAC Name4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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)nc2N1CC1CCCCC1
InChIInChI=1S/C30H41N9O2/c1-4-24-28-36-32-19-39(28)25-17-31-30(35-27(25)38(24)18-20-8-6-5-7-9-20)34-23-11-10-21(16-26(23)41-3)29(40)33-22-12-14-37(2)15-13-22/h10-11,16-17,19-20,22,24H,4-9,12-15,18H2,1-3H3,(H,33,40)(H,31,34,35)/t24-/m1/s1
InChIKeyIUQCUPONKHCDCN-XMMPIXPASA-N
XLogP4.48
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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-(cyclohexylmethyl)-4-ethyl-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-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 156775104) is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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-(cyclohexylmethyl)-4-ethyl-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-(cyclohexylmethyl)-4-ethyl-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)nc2N1CC1CCCCC1.
What is the InChIKey of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is IUQCUPONKHCDCN-XMMPIXPASA-N. The full InChI is InChI=1S/C30H41N9O2/c1-4-24-28-36-32-19-39(28)25-17-31-30(35-27(25)38(24)18-20-8-6-5-7-9-20)34-23-11-10-21(16-26(23)41-3)29(40)33-22-12-14-37(2)15-13-22/h10-11,16-17,19-20,22,24H,4-9,12-15,18H2,1-3H3,(H,33,40)(H,31,34,35)/t24-/m1/s1.
What are the key properties of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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 559.72 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-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 156775104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).