4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one

C24H33N5O2 — CID 125011261

IUPAC4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one
SMILESCc1cc(-c2cncnc2)cc([C@@H]2CN(C(=O)CCCN3CCCCCC3)CCO2)n1
InChIInChI=1S/C24H33N5O2/c1-19-13-20(21-15-25-18-26-16-21)14-22(27-19)23-17-29(11-12-31-23)24(30)7-6-10-28-8-4-2-3-5-9-28/h13-16,18,23H,2-12,17H2,1H3/t23-/m0/s1
InChIKeyVOYZENUYENJXKW-QHCPKHFHSA-N
MW423.56 g/mol
LogP3.40
Rot. Bonds6

About 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one

4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one (PubChem CID 125011261) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one
PubChem CID125011261
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one
SMILESCc1cc(-c2cncnc2)cc([C@@H]2CN(C(=O)CCCN3CCCCCC3)CCO2)n1
InChIInChI=1S/C24H33N5O2/c1-19-13-20(21-15-25-18-26-16-21)14-22(27-19)23-17-29(11-12-31-23)24(30)7-6-10-28-8-4-2-3-5-9-28/h13-16,18,23H,2-12,17H2,1H3/t23-/m0/s1
InChIKeyVOYZENUYENJXKW-QHCPKHFHSA-N
XLogP3.40
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one?
The IUPAC name of 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one (CID 125011261) is 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one is Cc1cc(-c2cncnc2)cc([C@@H]2CN(C(=O)CCCN3CCCCCC3)CCO2)n1.
What is the InChIKey of 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one?
The InChIKey is VOYZENUYENJXKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-19-13-20(21-15-25-18-26-16-21)14-22(27-19)23-17-29(11-12-31-23)24(30)7-6-10-28-8-4-2-3-5-9-28/h13-16,18,23H,2-12,17H2,1H3/t23-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one?
4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one has a molecular weight of 423.56 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-[(2S)-2-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 125011261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).