tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate

C40H47BrF3N11O6 — CID 175956658

IUPACtert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCn1cnc2c(-c3ccc(C(F)(F)F)cn3)cnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O.Cn1cnc2c(Br)cnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O
InChIInChI=1S/C23H25F3N6O3.C17H22BrN5O3/c1-22(2,3)35-21(34)32-8-7-14(11-32)30-19-17-18(29-12-31(4)20(17)33)15(10-28-19)16-6-5-13(9-27-16)23(24,25)26;1-17(2,3)26-16(25)23-6-5-10(8-23)21-14-12-13(11(18)7-19-14)20-9-22(4)15(12)24/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,28,30);7,9-10H,5-6,8H2,1-4H3,(H,19,21)/t14-;10-/m00/s1
InChIKeyVQHYGRJEEZLNKD-QPADVSNVSA-N
MW914.78 g/mol
LogP6.34
Rot. Bonds5

About tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175956658) has the molecular formula C40H47BrF3N11O6 and a molecular weight of 914.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID175956658
Molecular FormulaC40H47BrF3N11O6
Molecular Weight914.78 g/mol
Exact Mass913.28
IUPAC Nametert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCn1cnc2c(-c3ccc(C(F)(F)F)cn3)cnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O.Cn1cnc2c(Br)cnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O
InChIInChI=1S/C23H25F3N6O3.C17H22BrN5O3/c1-22(2,3)35-21(34)32-8-7-14(11-32)30-19-17-18(29-12-31(4)20(17)33)15(10-28-19)16-6-5-13(9-27-16)23(24,25)26;1-17(2,3)26-16(25)23-6-5-10(8-23)21-14-12-13(11(18)7-19-14)20-9-22(4)15(12)24/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,28,30);7,9-10H,5-6,8H2,1-4H3,(H,19,21)/t14-;10-/m00/s1
InChIKeyVQHYGRJEEZLNKD-QPADVSNVSA-N
XLogP6.34
TPSA191.59 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.78
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate (CID 175956658) is tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate is Cn1cnc2c(-c3ccc(C(F)(F)F)cn3)cnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O.Cn1cnc2c(Br)cnc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2c1=O.
What is the InChIKey of tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VQHYGRJEEZLNKD-QPADVSNVSA-N. The full InChI is InChI=1S/C23H25F3N6O3.C17H22BrN5O3/c1-22(2,3)35-21(34)32-8-7-14(11-32)30-19-17-18(29-12-31(4)20(17)33)15(10-28-19)16-6-5-13(9-27-16)23(24,25)26;1-17(2,3)26-16(25)23-6-5-10(8-23)21-14-12-13(11(18)7-19-14)20-9-22(4)15(12)24/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,28,30);7,9-10H,5-6,8H2,1-4H3,(H,19,21)/t14-;10-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 914.78 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(8-bromo-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[3-methyl-4-oxo-8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175956658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).