[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone

C24H32F3N5O3 — CID 155686820

IUPAC[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
SMILESCOC1(C(=O)N2CCC3=C(C2)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)NC(C)(C)N3)CCOC1
InChIInChI=1S/C24H32F3N5O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)29-20-18-12-32(7-5-19(18)30-22(2,3)31-20)21(33)23(34-4)6-8-35-13-23/h9-11,14,30H,5-8,12-13,28H2,1-4H3,(H,29,31)/t14-,23?/m1/s1
InChIKeyLQFPHZKCSKHZKJ-PDNQZYNLSA-N
MW495.55 g/mol
LogP2.97
Rot. Bonds4

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone (PubChem CID 155686820) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
PubChem CID155686820
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
SMILESCOC1(C(=O)N2CCC3=C(C2)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)NC(C)(C)N3)CCOC1
InChIInChI=1S/C24H32F3N5O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)29-20-18-12-32(7-5-19(18)30-22(2,3)31-20)21(33)23(34-4)6-8-35-13-23/h9-11,14,30H,5-8,12-13,28H2,1-4H3,(H,29,31)/t14-,23?/m1/s1
InChIKeyLQFPHZKCSKHZKJ-PDNQZYNLSA-N
XLogP2.97
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone with MolForge

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Related Compounds

[7-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
CID 166476318
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476506
[7-[1-[3-Amino-5-(trifluoromethyl)phenyl]ethylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(4-methoxyoxan-4-yl)methanone
CID 166476522
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
CID 166476667

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone (CID 155686820) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone is COC1(C(=O)N2CCC3=C(C2)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)NC(C)(C)N3)CCOC1.
What is the InChIKey of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
The InChIKey is LQFPHZKCSKHZKJ-PDNQZYNLSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)29-20-18-12-32(7-5-19(18)30-22(2,3)31-20)21(33)23(34-4)6-8-35-13-23/h9-11,14,30H,5-8,12-13,28H2,1-4H3,(H,29,31)/t14-,23?/m1/s1.
What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone?
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone has a molecular weight of 495.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 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]imino-2,2-dimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone is sourced from PubChem (CID 155686820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).