tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C39H52N8O3 — CID 155739284

IUPACtert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CN(C(/C=C(\N)c2ccccc2OCc2ccccc2)=C(N)N)CC(CCc2ncc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2)N1
InChIInChI=1S/C39H52N8O3/c1-5-30-24-47(34(37(41)42)21-33(40)32-13-9-10-14-35(32)49-26-27-11-7-6-8-12-27)25-31(45-30)15-16-36-43-22-29(23-44-36)28-17-19-46(20-18-28)38(48)50-39(2,3)4/h6-14,17,21-23,30-31,45H,5,15-16,18-20,24-26,40-42H2,1-4H3/b33-21-
InChIKeyQLZUKWAFZMNINK-HWIUFGAZSA-N
MW680.90 g/mol
LogP5.15
Rot. Bonds11

About tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155739284) has the molecular formula C39H52N8O3 and a molecular weight of 680.90 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155739284
Molecular FormulaC39H52N8O3
Molecular Weight680.90 g/mol
Exact Mass680.42
IUPAC Nametert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CN(C(/C=C(\N)c2ccccc2OCc2ccccc2)=C(N)N)CC(CCc2ncc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2)N1
InChIInChI=1S/C39H52N8O3/c1-5-30-24-47(34(37(41)42)21-33(40)32-13-9-10-14-35(32)49-26-27-11-7-6-8-12-27)25-31(45-30)15-16-36-43-22-29(23-44-36)28-17-19-46(20-18-28)38(48)50-39(2,3)4/h6-14,17,21-23,30-31,45H,5,15-16,18-20,24-26,40-42H2,1-4H3/b33-21-
InChIKeyQLZUKWAFZMNINK-HWIUFGAZSA-N
XLogP5.15
TPSA157.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[3-amino-6-(2-phenylmethoxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167110025
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
tert-butyl 4-(5-fluoro-3-phenylmethoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170972814
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
tert-butyl 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142740284
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175861937
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155739284) is tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1CN(C(/C=C(\N)c2ccccc2OCc2ccccc2)=C(N)N)CC(CCc2ncc(C3=CCN(C(=O)OC(C)(C)C)CC3)cn2)N1.
What is the InChIKey of tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QLZUKWAFZMNINK-HWIUFGAZSA-N. The full InChI is InChI=1S/C39H52N8O3/c1-5-30-24-47(34(37(41)42)21-33(40)32-13-9-10-14-35(32)49-26-27-11-7-6-8-12-27)25-31(45-30)15-16-36-43-22-29(23-44-36)28-17-19-46(20-18-28)38(48)50-39(2,3)4/h6-14,17,21-23,30-31,45H,5,15-16,18-20,24-26,40-42H2,1-4H3/b33-21-.
What are the key properties of tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 680.90 g/mol, XLogP of 5.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[6-ethyl-4-[(3Z)-1,1,4-triamino-4-(2-phenylmethoxyphenyl)buta-1,3-dien-2-yl]piperazin-2-yl]ethyl]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155739284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).