3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C26H27N7O2 — CID 118714689

IUPAC3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN1CC=C(c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1
InChIInChI=1S/C26H27N7O2/c1-31-9-7-20(8-10-31)22-15-28-26(29-16-22)32-11-12-35-23(17-32)18-33-25(34)6-5-24(30-33)21-4-2-3-19(13-21)14-27/h2-7,13,15-16,23H,8-12,17-18H2,1H3/t23-/m0/s1
InChIKeyRWZGIBMVBFOROD-QHCPKHFHSA-N
MW469.55 g/mol
LogP2.20
Rot. Bonds5

About 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 118714689) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID118714689
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN1CC=C(c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1
InChIInChI=1S/C26H27N7O2/c1-31-9-7-20(8-10-31)22-15-28-26(29-16-22)32-11-12-35-23(17-32)18-33-25(34)6-5-24(30-33)21-4-2-3-19(13-21)14-27/h2-7,13,15-16,23H,8-12,17-18H2,1H3/t23-/m0/s1
InChIKeyRWZGIBMVBFOROD-QHCPKHFHSA-N
XLogP2.20
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 118714689) is 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is CN1CC=C(c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1.
What is the InChIKey of 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is RWZGIBMVBFOROD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-31-9-7-20(8-10-31)22-15-28-26(29-16-22)32-11-12-35-23(17-32)18-33-25(34)6-5-24(30-33)21-4-2-3-19(13-21)14-27/h2-7,13,15-16,23H,8-12,17-18H2,1H3/t23-/m0/s1.
What are the key properties of 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 469.55 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2S)-4-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 118714689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).