[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone

C22H26ClF3N6O2 — CID 155686644

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CCN(C(=O)N1CCOCC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26ClF3N6O2/c1-13(14-10-15(22(24,25)26)12-16(27)11-14)28-19-17-2-4-31(5-3-18(17)29-20(23)30-19)21(33)32-6-8-34-9-7-32/h10-13H,2-9,27H2,1H3,(H,28,29,30)/t13-/m1/s1
InChIKeyCWBDWBPLVUMBKH-CYBMUJFWSA-N
MW498.94 g/mol
LogP3.76
Rot. Bonds3

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone (PubChem CID 155686644) has the molecular formula C22H26ClF3N6O2 and a molecular weight of 498.94 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
PubChem CID155686644
Molecular FormulaC22H26ClF3N6O2
Molecular Weight498.94 g/mol
Exact Mass498.18
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CCN(C(=O)N1CCOCC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26ClF3N6O2/c1-13(14-10-15(22(24,25)26)12-16(27)11-14)28-19-17-2-4-31(5-3-18(17)29-20(23)30-19)21(33)32-6-8-34-9-7-32/h10-13H,2-9,27H2,1H3,(H,28,29,30)/t13-/m1/s1
InChIKeyCWBDWBPLVUMBKH-CYBMUJFWSA-N
XLogP3.76
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-6-methyl-2-(4-morpholinyl)-4-pyrimidinamine
CID 697257
4-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine
CID 25070911
4-(3-(2-Methoxyethylamino)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 52942200
1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 90456338
N-benzyl-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
CID 697249
N-benzyl-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
CID 721057
3-(2,5-Dimethylphenyl)-1-(4-{[4-methyl-6-(morpholin-4-yl)pyrimidin-2-yl]amino}phenyl)urea
CID 27487435
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylazepane-1-carboxamide
CID 73670223
US11098031, Example 90
CID 156296483
US11098031, Example 98
CID 156296534
US11098031, Example 92
CID 156296823
US11098031, Example 7
CID 156296949

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone (CID 155686644) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(Cl)nc2c1CCN(C(=O)N1CCOCC1)CC2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is CWBDWBPLVUMBKH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26ClF3N6O2/c1-13(14-10-15(22(24,25)26)12-16(27)11-14)28-19-17-2-4-31(5-3-18(17)29-20(23)30-19)21(33)32-6-8-34-9-7-32/h10-13H,2-9,27H2,1H3,(H,28,29,30)/t13-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 498.94 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).