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

C24H29N7O2 — CID 177249526

IUPAC2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCOCC=Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@H]2C)n1
InChIInChI=1S/C24H29N7O2/c1-17-10-12-30(13-14-31(17)23-9-11-26-22(27-23)8-5-15-33-2)20-16-19(28-29-24(20)25)18-6-3-4-7-21(18)32/h3-9,11,16-17,32H,10,12-15H2,1-2H3,(H2,25,29)/t17-/m1/s1
InChIKeyXRMFDIVYLHNVDZ-QGZVFWFLSA-N
MW447.54 g/mol
LogP2.99
Rot. Bonds6

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

2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 177249526) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID177249526
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCOCC=Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@H]2C)n1
InChIInChI=1S/C24H29N7O2/c1-17-10-12-30(13-14-31(17)23-9-11-26-22(27-23)8-5-15-33-2)20-16-19(28-29-24(20)25)18-6-3-4-7-21(18)32/h3-9,11,16-17,32H,10,12-15H2,1-2H3,(H2,25,29)/t17-/m1/s1
InChIKeyXRMFDIVYLHNVDZ-QGZVFWFLSA-N
XLogP2.99
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-amino-5-[(5R)-4-[2-[(E)-3-hydroxyprop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628597
2-[6-amino-5-[(5R)-4-[2-[(E)-3-(azetidin-1-yl)prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628357
2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627622
2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628508
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
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)-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-[(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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 177249526) is 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is COCC=Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC[C@H]2C)n1.
What is the InChIKey of 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is XRMFDIVYLHNVDZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-17-10-12-30(13-14-31(17)23-9-11-26-22(27-23)8-5-15-33-2)20-16-19(28-29-24(20)25)18-6-3-4-7-21(18)32/h3-9,11,16-17,32H,10,12-15H2,1-2H3,(H2,25,29)/t17-/m1/s1.
What are the key properties of 2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 447.54 g/mol, XLogP of 2.99, 6 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)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 177249526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).