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

C35H40N8O3 — CID 167110025

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(N3CCN(c4cc(-c5ccccc5OCc5ccccc5)nnc4N)CC3)nc2)CC1
InChIInChI=1S/C35H40N8O3/c1-35(2,3)46-34(44)43-15-13-26(14-16-43)27-22-37-33(38-23-27)42-19-17-41(18-20-42)30-21-29(39-40-32(30)36)28-11-7-8-12-31(28)45-24-25-9-5-4-6-10-25/h4-13,21-23H,14-20,24H2,1-3H3,(H2,36,40)
InChIKeyPHYYGMYKDUMKDR-UHFFFAOYSA-N
MW620.76 g/mol
LogP5.45
Rot. Bonds7

About 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

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 (PubChem CID 167110025) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167110025
Molecular FormulaC35H40N8O3
Molecular Weight620.76 g/mol
Exact Mass620.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(N3CCN(c4cc(-c5ccccc5OCc5ccccc5)nnc4N)CC3)nc2)CC1
InChIInChI=1S/C35H40N8O3/c1-35(2,3)46-34(44)43-15-13-26(14-16-43)27-22-37-33(38-23-27)42-19-17-41(18-20-42)30-21-29(39-40-32(30)36)28-11-7-8-12-31(28)45-24-25-9-5-4-6-10-25/h4-13,21-23H,14-20,24H2,1-3H3,(H2,36,40)
InChIKeyPHYYGMYKDUMKDR-UHFFFAOYSA-N
XLogP5.45
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168896331
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
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
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-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 163401436
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-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
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-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC=C(c2cnc(N3CCN(c4cc(-c5ccccc5OCc5ccccc5)nnc4N)CC3)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is PHYYGMYKDUMKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-35(2,3)46-34(44)43-15-13-26(14-16-43)27-22-37-33(38-23-27)42-19-17-41(18-20-42)30-21-29(39-40-32(30)36)28-11-7-8-12-31(28)45-24-25-9-5-4-6-10-25/h4-13,21-23H,14-20,24H2,1-3H3,(H2,36,40).
What are the key properties of 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?
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 has a molecular weight of 620.76 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167110025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).