1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C19H31N5O3 — CID 124953343

IUPAC1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESO=C(CCCNc1ncccn1)N1CCC[C@](O)(CN2CCOCC2)CC1
InChIInChI=1S/C19H31N5O3/c25-17(4-1-7-20-18-21-8-3-9-22-18)24-10-2-5-19(26,6-11-24)16-23-12-14-27-15-13-23/h3,8-9,26H,1-2,4-7,10-16H2,(H,20,21,22)/t19-/m1/s1
InChIKeyDUSBAAYIZIUQGW-LJQANCHMSA-N
MW377.49 g/mol
LogP0.74
Rot. Bonds7

About 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 124953343) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID124953343
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESO=C(CCCNc1ncccn1)N1CCC[C@](O)(CN2CCOCC2)CC1
InChIInChI=1S/C19H31N5O3/c25-17(4-1-7-20-18-21-8-3-9-22-18)24-10-2-5-19(26,6-11-24)16-23-12-14-27-15-13-23/h3,8-9,26H,1-2,4-7,10-16H2,(H,20,21,22)/t19-/m1/s1
InChIKeyDUSBAAYIZIUQGW-LJQANCHMSA-N
XLogP0.74
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 124977974
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
CID 124971416
1-[4-(2-hydroxypropyl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 56802485
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95607045
1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
CID 122156241
1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 125017033
4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 124977540
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 94432774
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 94432773
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 125013810
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 124953343) is 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is O=C(CCCNc1ncccn1)N1CCC[C@](O)(CN2CCOCC2)CC1.
What is the InChIKey of 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is DUSBAAYIZIUQGW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H31N5O3/c25-17(4-1-7-20-18-21-8-3-9-22-18)24-10-2-5-19(26,6-11-24)16-23-12-14-27-15-13-23/h3,8-9,26H,1-2,4-7,10-16H2,(H,20,21,22)/t19-/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 377.49 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 124953343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).