tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate

C25H28N8O3 — CID 170627831

IUPACtert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1nccc(NC2CN(c3cc(-c4ccccc4O)nnc3N)C2)n1
InChIInChI=1S/C25H28N8O3/c1-25(2,3)36-24(35)28-11-6-9-21-27-12-10-22(30-21)29-16-14-33(15-16)19-13-18(31-32-23(19)26)17-7-4-5-8-20(17)34/h4-5,7-8,10,12-13,16,34H,11,14-15H2,1-3H3,(H2,26,32)(H,28,35)(H,27,29,30)
InChIKeyNESLDYZECKXAON-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate (PubChem CID 170627831) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate
PubChem CID170627831
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Nametert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1nccc(NC2CN(c3cc(-c4ccccc4O)nnc3N)C2)n1
InChIInChI=1S/C25H28N8O3/c1-25(2,3)36-24(35)28-11-6-9-21-27-12-10-22(30-21)29-16-14-33(15-16)19-13-18(31-32-23(19)26)17-7-4-5-8-20(17)34/h4-5,7-8,10,12-13,16,34H,11,14-15H2,1-3H3,(H2,26,32)(H,28,35)(H,27,29,30)
InChIKeyNESLDYZECKXAON-UHFFFAOYSA-N
XLogP2.40
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate
CID 170628329
tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
CID 170628404
tert-butyl N-[3-[6-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-3-cyano-2-pyridinyl]prop-2-ynyl]carbamate
CID 170628407
N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide
CID 170627708
2-[6-amino-5-[(5R)-4-[2-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628107
N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170627740
N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170627645
2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628252
2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 170628393
2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628296
2-[6-amino-5-[(5R)-4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627851
2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 170628549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate (CID 170627831) is tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1nccc(NC2CN(c3cc(-c4ccccc4O)nnc3N)C2)n1.
What is the InChIKey of tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate?
The InChIKey is NESLDYZECKXAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-25(2,3)36-24(35)28-11-6-9-21-27-12-10-22(30-21)29-16-14-33(15-16)19-13-18(31-32-23(19)26)17-7-4-5-8-20(17)34/h4-5,7-8,10,12-13,16,34H,11,14-15H2,1-3H3,(H2,26,32)(H,28,35)(H,27,29,30).
What are the key properties of tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate has a molecular weight of 488.55 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]amino]pyrimidin-2-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 170627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).