tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate

C28H35F3N5O3P — CID 170783185

IUPACtert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P3(=O)CCN(C(=O)OC(C)(C)C)CC3)nc(C)c2n1
InChIInChI=1S/C28H35F3N5O3P/c1-16-20(9-8-10-22(16)28(29,30)31)17(2)33-25-21-15-23(32-18(3)24(21)34-19(4)35-25)40(38)13-11-36(12-14-40)26(37)39-27(5,6)7/h8-10,15,17H,11-14H2,1-7H3,(H,33,34,35)/t17-/m1/s1
InChIKeyZVGRBHYVHMKYGS-QGZVFWFLSA-N
MW577.59 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate

tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate (PubChem CID 170783185) has the molecular formula C28H35F3N5O3P and a molecular weight of 577.59 g/mol. Its IUPAC name is tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate
PubChem CID170783185
Molecular FormulaC28H35F3N5O3P
Molecular Weight577.59 g/mol
Exact Mass577.24
IUPAC Nametert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P3(=O)CCN(C(=O)OC(C)(C)C)CC3)nc(C)c2n1
InChIInChI=1S/C28H35F3N5O3P/c1-16-20(9-8-10-22(16)28(29,30)31)17(2)33-25-21-15-23(32-18(3)24(21)34-19(4)35-25)40(38)13-11-36(12-14-40)26(37)39-27(5,6)7/h8-10,15,17H,11-14H2,1-7H3,(H,33,34,35)/t17-/m1/s1
InChIKeyZVGRBHYVHMKYGS-QGZVFWFLSA-N
XLogP6.38
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate (CID 170783185) is tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(P3(=O)CCN(C(=O)OC(C)(C)C)CC3)nc(C)c2n1.
What is the InChIKey of tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate?
The InChIKey is ZVGRBHYVHMKYGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H35F3N5O3P/c1-16-20(9-8-10-22(16)28(29,30)31)17(2)33-25-21-15-23(32-18(3)24(21)34-19(4)35-25)40(38)13-11-36(12-14-40)26(37)39-27(5,6)7/h8-10,15,17H,11-14H2,1-7H3,(H,33,34,35)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate?
tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate has a molecular weight of 577.59 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinane-1-carboxylate is sourced from PubChem (CID 170783185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).