tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C31H39F3N6O6S3 — CID 67980667

IUPACtert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C(=O)OC(C)(C)C)C3)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H39F3N6O6S3/c1-30(2,3)46-29(41)40-16-14-24-26(18-40)35-20-36-28(24)38-49(44,45)23-11-12-25(27(17-23)48(42,43)31(32,33)34)37-21(13-15-39(4)5)19-47-22-9-7-6-8-10-22/h6-12,17,20-21,37H,13-16,18-19H2,1-5H3,(H,35,36,38)/t21-/m1/s1
InChIKeyKGMXPKLXBDQNMD-OAQYLSRUSA-N
MW744.88 g/mol
LogP5.39
Rot. Bonds12

About tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 67980667) has the molecular formula C31H39F3N6O6S3 and a molecular weight of 744.88 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID67980667
Molecular FormulaC31H39F3N6O6S3
Molecular Weight744.88 g/mol
Exact Mass744.20
IUPAC Nametert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C(=O)OC(C)(C)C)C3)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H39F3N6O6S3/c1-30(2,3)46-29(41)40-16-14-24-26(18-40)35-20-36-28(24)38-49(44,45)23-11-12-25(27(17-23)48(42,43)31(32,33)34)37-21(13-15-39(4)5)19-47-22-9-7-6-8-10-22/h6-12,17,20-21,37H,13-16,18-19H2,1-5H3,(H,35,36,38)/t21-/m1/s1
InChIKeyKGMXPKLXBDQNMD-OAQYLSRUSA-N
XLogP5.39
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 67980667) is tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C(=O)OC(C)(C)C)C3)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is KGMXPKLXBDQNMD-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39F3N6O6S3/c1-30(2,3)46-29(41)40-16-14-24-26(18-40)35-20-36-28(24)38-49(44,45)23-11-12-25(27(17-23)48(42,43)31(32,33)34)37-21(13-15-39(4)5)19-47-22-9-7-6-8-10-22/h6-12,17,20-21,37H,13-16,18-19H2,1-5H3,(H,35,36,38)/t21-/m1/s1.
What are the key properties of tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 744.88 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 67980667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).