tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate

C36H46N6O3 — CID 142464079

IUPACtert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)OC(C)(C)C)C(=O)c5cnc(N)cn5)cc4)nc3)CC2)CC1
InChIInChI=1S/C36H46N6O3/c1-5-24-6-10-26(11-7-24)27-14-16-28(17-15-27)30-18-40-34(41-19-30)29-12-8-25(9-13-29)22-42(23-33(43)45-36(2,3)4)35(44)31-20-39-32(37)21-38-31/h8-9,12-13,16,18-21,24,26-27H,5-7,10-11,14-15,17,22-23H2,1-4H3,(H2,37,39)
InChIKeyJBNGDLTVELFUJW-UHFFFAOYSA-N
MW610.80 g/mol
LogP6.90
Rot. Bonds9

About tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate

tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate (PubChem CID 142464079) has the molecular formula C36H46N6O3 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate
PubChem CID142464079
Molecular FormulaC36H46N6O3
Molecular Weight610.80 g/mol
Exact Mass610.36
IUPAC Nametert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)OC(C)(C)C)C(=O)c5cnc(N)cn5)cc4)nc3)CC2)CC1
InChIInChI=1S/C36H46N6O3/c1-5-24-6-10-26(11-7-24)27-14-16-28(17-15-27)30-18-40-34(41-19-30)29-12-8-25(9-13-29)22-42(23-33(43)45-36(2,3)4)35(44)31-20-39-32(37)21-38-31/h8-9,12-13,16,18-21,24,26-27H,5-7,10-11,14-15,17,22-23H2,1-4H3,(H2,37,39)
InChIKeyJBNGDLTVELFUJW-UHFFFAOYSA-N
XLogP6.90
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate 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 tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate (CID 142464079) is tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate is CCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)OC(C)(C)C)C(=O)c5cnc(N)cn5)cc4)nc3)CC2)CC1.
What is the InChIKey of tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate?
The InChIKey is JBNGDLTVELFUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O3/c1-5-24-6-10-26(11-7-24)27-14-16-28(17-15-27)30-18-40-34(41-19-30)29-12-8-25(9-13-29)22-42(23-33(43)45-36(2,3)4)35(44)31-20-39-32(37)21-38-31/h8-9,12-13,16,18-21,24,26-27H,5-7,10-11,14-15,17,22-23H2,1-4H3,(H2,37,39).
What are the key properties of tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate?
tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate has a molecular weight of 610.80 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-aminopyrazine-2-carbonyl)-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 142464079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).