1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

C35H39N7O5 — CID 167595174

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3cn(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H39N7O5/c1-20-16-36-33(37-24-15-23(32(43)45-7)17-41(18-24)34(44)46-35(4,5)6)39-30(20)27-19-42(25-11-9-8-10-12-25)31-26(27)13-14-28(38-31)29-21(2)40-47-22(29)3/h8-14,16,19,23-24H,15,17-18H2,1-7H3,(H,36,37,39)/t23-,24+/m1/s1
InChIKeyGUHRKGKIYVEYLT-RPWUZVMVSA-N
MW637.74 g/mol
LogP6.27
Rot. Bonds6

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (PubChem CID 167595174) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
PubChem CID167595174
Molecular FormulaC35H39N7O5
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3cn(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H39N7O5/c1-20-16-36-33(37-24-15-23(32(43)45-7)17-41(18-24)34(44)46-35(4,5)6)39-30(20)27-19-42(25-11-9-8-10-12-25)31-26(27)13-14-28(38-31)29-21(2)40-47-22(29)3/h8-14,16,19,23-24H,15,17-18H2,1-7H3,(H,36,37,39)/t23-,24+/m1/s1
InChIKeyGUHRKGKIYVEYLT-RPWUZVMVSA-N
XLogP6.27
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate 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
3-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(oxan-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 127030405
1-[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 145982173
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
N-tert-butyl-2-(5-(3,5-dimethylisoxazol-4-yl)pyridin-2-yl)imidazo[1,2-a]pyrazin-3-amine
CID 117841252
Methyl 3-(tert-butylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 117841267
2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683608
5-ethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683855
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90683875
5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683954
US11420970, Example 284
CID 156073212

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (CID 167595174) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3cn(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The InChIKey is GUHRKGKIYVEYLT-RPWUZVMVSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-20-16-36-33(37-24-15-23(32(43)45-7)17-41(18-24)34(44)46-35(4,5)6)39-30(20)27-19-42(25-11-9-8-10-12-25)31-26(27)13-14-28(38-31)29-21(2)40-47-22(29)3/h8-14,16,19,23-24H,15,17-18H2,1-7H3,(H,36,37,39)/t23-,24+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate has a molecular weight of 637.74 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 167595174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).