tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H39F3N8O3 — CID 172839751

IUPACtert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2n1
InChIInChI=1S/C31H39F3N8O3/c1-16(18-10-19(31(32,33)34)12-20(35)11-18)36-25-23-13-24(28(43)40(6)7)27(39-26(23)38-17(2)37-25)41-14-21-8-9-22(15-41)42(21)29(44)45-30(3,4)5/h10-13,16,21-22H,8-9,14-15,35H2,1-7H3,(H,36,37,38,39)/t16-,21?,22?/m1/s1
InChIKeyWQESXOHMTIMKAH-NYYVNYEXSA-N
MW628.70 g/mol
LogP5.40
Rot. Bonds5

About tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172839751) has the molecular formula C31H39F3N8O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172839751
Molecular FormulaC31H39F3N8O3
Molecular Weight628.70 g/mol
Exact Mass628.31
IUPAC Nametert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2n1
InChIInChI=1S/C31H39F3N8O3/c1-16(18-10-19(31(32,33)34)12-20(35)11-18)36-25-23-13-24(28(43)40(6)7)27(39-26(23)38-17(2)37-25)41-14-21-8-9-22(15-41)42(21)29(44)45-30(3,4)5/h10-13,16,21-22H,8-9,14-15,35H2,1-7H3,(H,36,37,38,39)/t16-,21?,22?/m1/s1
InChIKeyWQESXOHMTIMKAH-NYYVNYEXSA-N
XLogP5.40
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172839751) is tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2n1.
What is the InChIKey of tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WQESXOHMTIMKAH-NYYVNYEXSA-N. The full InChI is InChI=1S/C31H39F3N8O3/c1-16(18-10-19(31(32,33)34)12-20(35)11-18)36-25-23-13-24(28(43)40(6)7)27(39-26(23)38-17(2)37-25)41-14-21-8-9-22(15-41)42(21)29(44)45-30(3,4)5/h10-13,16,21-22H,8-9,14-15,35H2,1-7H3,(H,36,37,38,39)/t16-,21?,22?/m1/s1.
What are the key properties of tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 628.70 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(dimethylcarbamoyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172839751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).