4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C20H26ClN5O — CID 146215344

IUPAC4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@H]2c2ccc([C@H]3CCCN3)cc2Cl)nc(N)n1
InChIInChI=1S/C20H26ClN5O/c1-13-10-19(25-20(22)24-13)26-8-3-9-27-12-18(26)15-6-5-14(11-16(15)21)17-4-2-7-23-17/h5-6,10-11,17-18,23H,2-4,7-9,12H2,1H3,(H2,22,24,25)/t17-,18+/m1/s1
InChIKeyVNGUHYGZNPHHSY-MSOLQXFVSA-N
MW387.92 g/mol
LogP3.41
Rot. Bonds3

About 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215344) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215344
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@H]2c2ccc([C@H]3CCCN3)cc2Cl)nc(N)n1
InChIInChI=1S/C20H26ClN5O/c1-13-10-19(25-20(22)24-13)26-8-3-9-27-12-18(26)15-6-5-14(11-16(15)21)17-4-2-7-23-17/h5-6,10-11,17-18,23H,2-4,7-9,12H2,1H3,(H2,22,24,25)/t17-,18+/m1/s1
InChIKeyVNGUHYGZNPHHSY-MSOLQXFVSA-N
XLogP3.41
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine;4-[(3S)-3-(3-chlorothiophen-2-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 162107543
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
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
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-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
CID 160726626

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215344) is 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOC[C@H]2c2ccc([C@H]3CCCN3)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is VNGUHYGZNPHHSY-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-13-10-19(25-20(22)24-13)26-8-3-9-27-12-18(26)15-6-5-14(11-16(15)21)17-4-2-7-23-17/h5-6,10-11,17-18,23H,2-4,7-9,12H2,1H3,(H2,22,24,25)/t17-,18+/m1/s1.
What are the key properties of 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 387.92 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).