tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C31H39F3N10O3 — CID 155376256

IUPACtert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCNc1nc2ncccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C31H39F3N10O3/c1-18-17-46-15-14-42(18)23-16-21(37-28(38-23)43-22-8-7-11-36-26(22)39-27(43)35-6)24-19(2)40-44(25(24)31(32,33)34)20-9-12-41(13-10-20)29(45)47-30(3,4)5/h7-8,11,16,18,20H,9-10,12-15,17H2,1-6H3,(H,35,36,39)/t18-/m1/s1
InChIKeyBKDGERUFTOHQMA-GOSISDBHSA-N
MW656.71 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155376256) has the molecular formula C31H39F3N10O3 and a molecular weight of 656.71 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155376256
Molecular FormulaC31H39F3N10O3
Molecular Weight656.71 g/mol
Exact Mass656.32
IUPAC Nametert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCNc1nc2ncccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C31H39F3N10O3/c1-18-17-46-15-14-42(18)23-16-21(37-28(38-23)43-22-8-7-11-36-26(22)39-27(43)35-6)24-19(2)40-44(25(24)31(32,33)34)20-9-12-41(13-10-20)29(45)47-30(3,4)5/h7-8,11,16,18,20H,9-10,12-15,17H2,1-6H3,(H,35,36,39)/t18-/m1/s1
InChIKeyBKDGERUFTOHQMA-GOSISDBHSA-N
XLogP5.24
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 155376256) is tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is CNc1nc2ncccc2n1-c1nc(-c2c(C)nn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BKDGERUFTOHQMA-GOSISDBHSA-N. The full InChI is InChI=1S/C31H39F3N10O3/c1-18-17-46-15-14-42(18)23-16-21(37-28(38-23)43-22-8-7-11-36-26(22)39-27(43)35-6)24-19(2)40-44(25(24)31(32,33)34)20-9-12-41(13-10-20)29(45)47-30(3,4)5/h7-8,11,16,18,20H,9-10,12-15,17H2,1-6H3,(H,35,36,39)/t18-/m1/s1.
What are the key properties of tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 656.71 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-4-[2-[2-(methylamino)imidazo[4,5-b]pyridin-1-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155376256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).