1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone

C22H35N5O2 — CID 126890732

IUPAC1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC(O)(CN2CCC(N(c3cc(C)ncn3)C3CC3)CC2)C1
InChIInChI=1S/C22H35N5O2/c1-17-13-21(24-16-23-17)27(19-5-6-19)20-7-11-25(12-8-20)14-22(29)9-3-4-10-26(15-22)18(2)28/h13,16,19-20,29H,3-12,14-15H2,1-2H3
InChIKeyZVOUNIXRIWVFBE-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.98
Rot. Bonds5

About 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone

1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone (PubChem CID 126890732) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone
PubChem CID126890732
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC(O)(CN2CCC(N(c3cc(C)ncn3)C3CC3)CC2)C1
InChIInChI=1S/C22H35N5O2/c1-17-13-21(24-16-23-17)27(19-5-6-19)20-7-11-25(12-8-20)14-22(29)9-3-4-10-26(15-22)18(2)28/h13,16,19-20,29H,3-12,14-15H2,1-2H3
InChIKeyZVOUNIXRIWVFBE-UHFFFAOYSA-N
XLogP1.98
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 126890734
1-[[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 126891669
3-[[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]oxan-3-ol
CID 126889548
1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126887439
1-[2-[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]ethyl]piperidin-2-one
CID 126890673
1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone
CID 126894924
1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 126912236
4-[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidine-1-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 126890430
[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-[6-(dimethylamino)pyridazin-3-yl]methanone
CID 126890444
[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 126890461
1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 126887440
5-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126890686

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone (CID 126890732) is 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone is CC(=O)N1CCCCC(O)(CN2CCC(N(c3cc(C)ncn3)C3CC3)CC2)C1.
What is the InChIKey of 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone?
The InChIKey is ZVOUNIXRIWVFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-17-13-21(24-16-23-17)27(19-5-6-19)20-7-11-25(12-8-20)14-22(29)9-3-4-10-26(15-22)18(2)28/h13,16,19-20,29H,3-12,14-15H2,1-2H3.
What are the key properties of 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone?
1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone has a molecular weight of 401.56 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone is sourced from PubChem (CID 126890732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).