1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol

C23H32ClN5O2 — CID 146215153

IUPAC1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol
SMILESCc1cc(N2CCCOCC2c2cc(C)c(N3CCC(C)(O)CC3)cc2Cl)nc(N)n1
InChIInChI=1S/C23H32ClN5O2/c1-15-11-17(18(24)13-19(15)28-8-5-23(3,30)6-9-28)20-14-31-10-4-7-29(20)21-12-16(2)26-22(25)27-21/h11-13,20,30H,4-10,14H2,1-3H3,(H2,25,26,27)
InChIKeyRIIXSPQROPPGOD-UHFFFAOYSA-N
MW446.00 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol

1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol (PubChem CID 146215153) has the molecular formula C23H32ClN5O2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol
PubChem CID146215153
Molecular FormulaC23H32ClN5O2
Molecular Weight446.00 g/mol
Exact Mass445.22
IUPAC Name1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol
SMILESCc1cc(N2CCCOCC2c2cc(C)c(N3CCC(C)(O)CC3)cc2Cl)nc(N)n1
InChIInChI=1S/C23H32ClN5O2/c1-15-11-17(18(24)13-19(15)28-8-5-23(3,30)6-9-28)20-14-31-10-4-7-29(20)21-12-16(2)26-22(25)27-21/h11-13,20,30H,4-10,14H2,1-3H3,(H2,25,26,27)
InChIKeyRIIXSPQROPPGOD-UHFFFAOYSA-N
XLogP3.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
4-[(3S)-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215131
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146
4-[(3R)-3-(7-chloro-3,4-dihydro-2H-1,4-benzothiazin-6-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 175704186

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol (CID 146215153) is 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol is Cc1cc(N2CCCOCC2c2cc(C)c(N3CCC(C)(O)CC3)cc2Cl)nc(N)n1.
What is the InChIKey of 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol?
The InChIKey is RIIXSPQROPPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2/c1-15-11-17(18(24)13-19(15)28-8-5-23(3,30)6-9-28)20-14-31-10-4-7-29(20)21-12-16(2)26-22(25)27-21/h11-13,20,30H,4-10,14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol?
1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol has a molecular weight of 446.00 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methylphenyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 146215153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).