4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

C22H31ClN6O2 — CID 175704172

IUPAC4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCc1cc(N2CCCOC[C@H]2c2ccc(C(=O)N(C)CCN(C)C)cc2Cl)nc(N)n1
InChIInChI=1S/C22H31ClN6O2/c1-15-12-20(26-22(24)25-15)29-8-5-11-31-14-19(29)17-7-6-16(13-18(17)23)21(30)28(4)10-9-27(2)3/h6-7,12-13,19H,5,8-11,14H2,1-4H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyOMGNDDQVOXDCDI-IBGZPJMESA-N
MW446.98 g/mol
LogP2.62
Rot. Bonds6

About 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 175704172) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
PubChem CID175704172
Molecular FormulaC22H31ClN6O2
Molecular Weight446.98 g/mol
Exact Mass446.22
IUPAC Name4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
SMILESCc1cc(N2CCCOC[C@H]2c2ccc(C(=O)N(C)CCN(C)C)cc2Cl)nc(N)n1
InChIInChI=1S/C22H31ClN6O2/c1-15-12-20(26-22(24)25-15)29-8-5-11-31-14-19(29)17-7-6-16(13-18(17)23)21(30)28(4)10-9-27(2)3/h6-7,12-13,19H,5,8-11,14H2,1-4H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyOMGNDDQVOXDCDI-IBGZPJMESA-N
XLogP2.62
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
CID 160726626
3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
CID 146781664
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
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
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
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide
CID 146214862
4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215117
4-[(3R)-3-[2-chloro-4-[(2R)-pyrrolidin-2-yl]phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215344

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 175704172) is 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is Cc1cc(N2CCCOC[C@H]2c2ccc(C(=O)N(C)CCN(C)C)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
The InChIKey is OMGNDDQVOXDCDI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-15-12-20(26-22(24)25-15)29-8-5-11-31-14-19(29)17-7-6-16(13-18(17)23)21(30)28(4)10-9-27(2)3/h6-7,12-13,19H,5,8-11,14H2,1-4H3,(H2,24,25,26)/t19-/m0/s1.
What are the key properties of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?
4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 446.98 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 175704172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).