4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C24H32ClN5O2 — CID 146215169

IUPAC4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@@H]2c2ccc(C3CCN(C4COC4)CC3)cc2Cl)nc(N)n1
InChIInChI=1S/C24H32ClN5O2/c1-16-11-23(28-24(26)27-16)30-7-2-10-31-15-22(30)20-4-3-18(12-21(20)25)17-5-8-29(9-6-17)19-13-32-14-19/h3-4,11-12,17,19,22H,2,5-10,13-15H2,1H3,(H2,26,27,28)/t22-/m1/s1
InChIKeyBJDRBEIJWBOLQI-JOCHJYFZSA-N
MW458.01 g/mol
LogP3.57
Rot. Bonds4

About 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215169) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215169
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@@H]2c2ccc(C3CCN(C4COC4)CC3)cc2Cl)nc(N)n1
InChIInChI=1S/C24H32ClN5O2/c1-16-11-23(28-24(26)27-16)30-7-2-10-31-15-22(30)20-4-3-18(12-21(20)25)17-5-8-29(9-6-17)19-13-32-14-19/h3-4,11-12,17,19,22H,2,5-10,13-15H2,1H3,(H2,26,27,28)/t22-/m1/s1
InChIKeyBJDRBEIJWBOLQI-JOCHJYFZSA-N
XLogP3.57
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215344
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
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-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
CID 159143880
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-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215117
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
3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
CID 146781664

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215169) is 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOC[C@@H]2c2ccc(C3CCN(C4COC4)CC3)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is BJDRBEIJWBOLQI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-16-11-23(28-24(26)27-16)30-7-2-10-31-15-22(30)20-4-3-18(12-21(20)25)17-5-8-29(9-6-17)19-13-32-14-19/h3-4,11-12,17,19,22H,2,5-10,13-15H2,1H3,(H2,26,27,28)/t22-/m1/s1.
What are the key properties of 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 458.01 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-chloro-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).