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

C22H25ClF3N5O2 — CID 155687370

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CCN(C(=O)C1CCOC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N5O2/c1-12(14-8-15(22(24,25)26)10-16(27)9-14)28-19-17-2-5-31(20(32)13-4-7-33-11-13)6-3-18(17)29-21(23)30-19/h8-10,12-13H,2-7,11,27H2,1H3,(H,28,29,30)/t12-,13?/m1/s1
InChIKeyVYPKYSICVLILQE-PZORYLMUSA-N
MW483.92 g/mol
LogP3.87
Rot. Bonds4

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone (PubChem CID 155687370) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 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]-(oxolan-3-yl)methanone.

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]-(oxolan-3-yl)methanone
PubChem CID155687370
Molecular FormulaC22H25ClF3N5O2
Molecular Weight483.92 g/mol
Exact Mass483.16
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]-(oxolan-3-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CCN(C(=O)C1CCOC1)CC2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N5O2/c1-12(14-8-15(22(24,25)26)10-16(27)9-14)28-19-17-2-5-31(20(32)13-4-7-33-11-13)6-3-18(17)29-21(23)30-19/h8-10,12-13H,2-7,11,27H2,1H3,(H,28,29,30)/t12-,13?/m1/s1
InChIKeyVYPKYSICVLILQE-PZORYLMUSA-N
XLogP3.87
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.87
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]-(oxolan-3-yl)methanone with MolForge

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Related Compounds

CID 155687064
CID 155687064
1-[3-[[4-Methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117087469
[2-(4-Fluorophenyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
CID 134071706
4-{[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxy}-N-(3,5-dimethylphenyl)butanamide
CID 29092216
N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 87995879
N-[4-amino-6-methyl-2-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]-2-[3-(pyrrolidin-1-ylmethyl)-6-azabicyclo[3.2.1]octa-1,3,5(8)-trien-6-yl]acetamide
CID 89990553
2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one
CID 91331668
N-[(3S)-1-[6-propyl-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332287
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155686433
tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate
CID 155686634
[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
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone
CID 155686656

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]-(oxolan-3-yl)methanone?
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]-(oxolan-3-yl)methanone (CID 155687370) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone.
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]-(oxolan-3-yl)methanone?
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]-(oxolan-3-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CCN(C(=O)C1CCOC1)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]-(oxolan-3-yl)methanone?
The InChIKey is VYPKYSICVLILQE-PZORYLMUSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-12(14-8-15(22(24,25)26)10-16(27)9-14)28-19-17-2-5-31(20(32)13-4-7-33-11-13)6-3-18(17)29-21(23)30-19/h8-10,12-13H,2-7,11,27H2,1H3,(H,28,29,30)/t12-,13?/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]-(oxolan-3-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone has a molecular weight of 483.92 g/mol, XLogP of 3.87, 4 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]-(oxolan-3-yl)methanone is sourced from PubChem (CID 155687370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).