2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile

C19H22ClN5O3 — CID 146215155

IUPAC2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc([C@H]2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1OCC#N
InChIInChI=1S/C19H22ClN5O3/c1-12-8-18(24-19(22)23-12)25-5-3-6-27-11-15(25)13-9-16(26-2)17(10-14(13)20)28-7-4-21/h8-10,15H,3,5-7,11H2,1-2H3,(H2,22,23,24)/t15-/m1/s1
InChIKeyYKSKHSZBCAODQI-OAHLLOKOSA-N
MW403.87 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile

2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile (PubChem CID 146215155) has the molecular formula C19H22ClN5O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
PubChem CID146215155
Molecular FormulaC19H22ClN5O3
Molecular Weight403.87 g/mol
Exact Mass403.14
IUPAC Name2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc([C@H]2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1OCC#N
InChIInChI=1S/C19H22ClN5O3/c1-12-8-18(24-19(22)23-12)25-5-3-6-27-11-15(25)13-9-16(26-2)17(10-14(13)20)28-7-4-21/h8-10,15H,3,5-7,11H2,1-2H3,(H2,22,23,24)/t15-/m1/s1
InChIKeyYKSKHSZBCAODQI-OAHLLOKOSA-N
XLogP2.90
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile (CID 146215155) is 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile is COc1cc([C@H]2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1OCC#N.
What is the InChIKey of 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile?
The InChIKey is YKSKHSZBCAODQI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22ClN5O3/c1-12-8-18(24-19(22)23-12)25-5-3-6-27-11-15(25)13-9-16(26-2)17(10-14(13)20)28-7-4-21/h8-10,15H,3,5-7,11H2,1-2H3,(H2,22,23,24)/t15-/m1/s1.
What are the key properties of 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile?
2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile has a molecular weight of 403.87 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 146215155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).