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

C29H40N10O2 — CID 162651458

IUPAC4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C29H40N10O2/c1-4-23-27-34-31-19-39(27)24-17-30-29(33-26(24)38(23)18-20-8-6-5-7-9-20)32-22-11-10-21(16-25(22)41-3)28(40)35-37-14-12-36(2)13-15-37/h10-11,16-17,19-20,23H,4-9,12-15,18H2,1-3H3,(H,35,40)(H,30,32,33)/t23-/m1/s1
InChIKeyAINOPURVZRXYJI-HSZRJFAPSA-N
MW560.71 g/mol
LogP3.55
Rot. Bonds8

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

4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 162651458) has the molecular formula C29H40N10O2 and a molecular weight of 560.71 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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide
PubChem CID162651458
Molecular FormulaC29H40N10O2
Molecular Weight560.71 g/mol
Exact Mass560.33
IUPAC Name4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C29H40N10O2/c1-4-23-27-34-31-19-39(27)24-17-30-29(33-26(24)38(23)18-20-8-6-5-7-9-20)32-22-11-10-21(16-25(22)41-3)28(40)35-37-14-12-36(2)13-15-37/h10-11,16-17,19-20,23H,4-9,12-15,18H2,1-3H3,(H,35,40)(H,30,32,33)/t23-/m1/s1
InChIKeyAINOPURVZRXYJI-HSZRJFAPSA-N
XLogP3.55
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide (CID 162651458) is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide is CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NN4CCN(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-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is AINOPURVZRXYJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H40N10O2/c1-4-23-27-34-31-19-39(27)24-17-30-29(33-26(24)38(23)18-20-8-6-5-7-9-20)32-22-11-10-21(16-25(22)41-3)28(40)35-37-14-12-36(2)13-15-37/h10-11,16-17,19-20,23H,4-9,12-15,18H2,1-3H3,(H,35,40)(H,30,32,33)/t23-/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-(4-methylpiperazin-1-yl)benzamide?
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 560.71 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 162651458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).