methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

C28H30N6O3 — CID 163554457

IUPACmethyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESC/N=C(\Nc1cncc(OC2CCC2)n1)C(=CN)c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cn1
InChIInChI=1S/C28H30N6O3/c1-30-26(34-24-16-31-17-25(33-24)37-21-4-3-5-21)22(14-29)23-11-8-19(15-32-23)18-6-9-20(10-7-18)28(12-13-28)27(35)36-2/h6-11,14-17,21H,3-5,12-13,29H2,1-2H3,(H,30,33,34)
InChIKeyFFGGCMIQDYPNSU-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.11
Rot. Bonds8

About methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 163554457) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
PubChem CID163554457
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Namemethyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESC/N=C(\Nc1cncc(OC2CCC2)n1)C(=CN)c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cn1
InChIInChI=1S/C28H30N6O3/c1-30-26(34-24-16-31-17-25(33-24)37-21-4-3-5-21)22(14-29)23-11-8-19(15-32-23)18-6-9-20(10-7-18)28(12-13-28)27(35)36-2/h6-11,14-17,21H,3-5,12-13,29H2,1-2H3,(H,30,33,34)
InChIKeyFFGGCMIQDYPNSU-UHFFFAOYSA-N
XLogP4.11
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[6-[5-[(6-cyclobutyloxypyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 159742899
1-[4-[4-[1-amino-3-methylimino-3-[[6-(2-methylprop-1-enyl)pyrazin-4-ium-2-yl]amino]prop-1-en-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 163633665
methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate
CID 176959338
CID 89411850
CID 89411850
6-cyclobutyloxypyrazin-2-amine
CID 66520287
6-cyclohexyloxy-N-methylpyrazin-2-amine
CID 80858720
6-cycloheptyloxy-N-methylpyrazin-2-amine
CID 80871369
6-cyclopentyloxypyrazin-2-amine
CID 66520317
trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69241692
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(6-methoxy-3-pyridinyl)-2-pyridinyl]cyclobutane-1-carboxamide
CID 67973401
methyl 1-[4-[4-(3-amino-2-propan-2-yl-2H-pyrrol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 89449181

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate (CID 163554457) is methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is C/N=C(\Nc1cncc(OC2CCC2)n1)C(=CN)c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cn1.
What is the InChIKey of methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is FFGGCMIQDYPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-30-26(34-24-16-31-17-25(33-24)37-21-4-3-5-21)22(14-29)23-11-8-19(15-32-23)18-6-9-20(10-7-18)28(12-13-28)27(35)36-2/h6-11,14-17,21H,3-5,12-13,29H2,1-2H3,(H,30,33,34).
What are the key properties of methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[6-[1-amino-3-[(6-cyclobutyloxypyrazin-2-yl)amino]-3-methyliminoprop-1-en-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163554457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).