tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate

C34H39N7O4 — CID 163459246

IUPACtert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C34H39N7O4/c1-20-17-35-32(37-27-19-40(16-15-28(27)43-7)33(42)44-34(4,5)6)38-30(20)25-18-41(23-11-9-8-10-12-23)31-24(25)13-14-26(36-31)29-21(2)39-45-22(29)3/h8-14,17-18,27-28H,15-16,19H2,1-7H3,(H,35,37,38)/t27-,28-/m1/s1
InChIKeyDGMOJIAIIBTXES-VSGBNLITSA-N
MW609.73 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate (PubChem CID 163459246) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
PubChem CID163459246
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Nametert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C34H39N7O4/c1-20-17-35-32(37-27-19-40(16-15-28(27)43-7)33(42)44-34(4,5)6)38-30(20)25-18-41(23-11-9-8-10-12-23)31-24(25)13-14-26(36-31)29-21(2)39-45-22(29)3/h8-14,17-18,27-28H,15-16,19H2,1-7H3,(H,35,37,38)/t27-,28-/m1/s1
InChIKeyDGMOJIAIIBTXES-VSGBNLITSA-N
XLogP6.50
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
N-cyclohexyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834606
4-[9-[[4-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-8-methylpurin-6-yl]morpholine
CID 137655726
N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-2-methyl-8-morpholin-4-ylimidazo[1,2-a]pyrazin-3-amine
CID 137658687
tert-butyl (3S)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 145988352
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 162645914
(3R)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-indol-4-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168281148
Ethyl 2-(2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrazin-3-ylamino)acetate
CID 117834648
N-tert-butyl-2-(5-(3,5-dimethylisoxazol-4-yl)pyridin-2-yl)imidazo[1,2-a]pyrazin-3-amine
CID 117841252
N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-c]pyrimidin-3-amine
CID 117841268
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[(1S)-1-phenylethyl]imidazo[1,2-a]pyrazin-3-amine
CID 117841269
Tert-butyl (2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrazin-3-yl)glycinate
CID 118121011

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate (CID 163459246) is tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate is CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C)c(-c2cn(-c3ccccc3)c3nc(-c4c(C)noc4C)ccc23)n1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
The InChIKey is DGMOJIAIIBTXES-VSGBNLITSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-20-17-35-32(37-27-19-40(16-15-28(27)43-7)33(42)44-34(4,5)6)38-30(20)25-18-41(23-11-9-8-10-12-23)31-24(25)13-14-26(36-31)29-21(2)39-45-22(29)3/h8-14,17-18,27-28H,15-16,19H2,1-7H3,(H,35,37,38)/t27-,28-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate has a molecular weight of 609.73 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 163459246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).