2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C27H28N8O — CID 170628531

IUPAC2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cccc2)n1
InChIInChI=1S/C27H28N8O/c1-20-11-16-34(23-19-22(31-32-27(23)28)21-7-2-3-8-24(21)36)17-18-35(20)26-10-12-29-25(30-26)9-6-15-33-13-4-5-14-33/h2-5,7-8,10,12-14,19-20,36H,11,15-18H2,1H3,(H2,28,32)/t20-/m1/s1
InChIKeyJRRKILJESKLNKS-HXUWFJFHSA-N
MW480.58 g/mol
LogP3.18
Rot. Bonds4

About 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628531) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID170628531
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cccc2)n1
InChIInChI=1S/C27H28N8O/c1-20-11-16-34(23-19-22(31-32-27(23)28)21-7-2-3-8-24(21)36)17-18-35(20)26-10-12-29-25(30-26)9-6-15-33-13-4-5-14-33/h2-5,7-8,10,12-14,19-20,36H,11,15-18H2,1H3,(H2,28,32)/t20-/m1/s1
InChIKeyJRRKILJESKLNKS-HXUWFJFHSA-N
XLogP3.18
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628107
1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrrolidine-3-carbonitrile
CID 170628281
2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane
CID 170627692
2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628282
2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627750
2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628470
2-[6-amino-5-[(5R)-5-methyl-4-[2-[2-(1-methylazetidin-3-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 177249567
2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627781
2-[6-amino-5-[(5S)-4-[2-[3-[(3S)-3-(methoxymethyl)morpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628535
2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol
CID 170628578

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628531) is 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cccc2)n1.
What is the InChIKey of 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is JRRKILJESKLNKS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N8O/c1-20-11-16-34(23-19-22(31-32-27(23)28)21-7-2-3-8-24(21)36)17-18-35(20)26-10-12-29-25(30-26)9-6-15-33-13-4-5-14-33/h2-5,7-8,10,12-14,19-20,36H,11,15-18H2,1H3,(H2,28,32)/t20-/m1/s1.
What are the key properties of 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 480.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).