tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C33H38N10O3 — CID 68999050

IUPACtert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCN(C)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc23)cc1
InChIInChI=1S/C33H38N10O3/c1-33(2,3)46-32(45)43-15-13-42(14-16-43)30-35-18-22(19-36-30)27-17-25-24(11-12-34-29(25)38-27)26-20-41(6)39-28(26)21-7-9-23(10-8-21)37-31(44)40(4)5/h7-12,17-20H,13-16H2,1-6H3,(H,34,38)(H,37,44)
InChIKeyMGBIYTSRKNLOCG-UHFFFAOYSA-N
MW622.73 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 68999050) has the molecular formula C33H38N10O3 and a molecular weight of 622.73 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID68999050
Molecular FormulaC33H38N10O3
Molecular Weight622.73 g/mol
Exact Mass622.31
IUPAC Nametert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCN(C)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc23)cc1
InChIInChI=1S/C33H38N10O3/c1-33(2,3)46-32(45)43-15-13-42(14-16-43)30-35-18-22(19-36-30)27-17-25-24(11-12-34-29(25)38-27)26-20-41(6)39-28(26)21-7-9-23(10-8-21)37-31(44)40(4)5/h7-12,17-20H,13-16H2,1-6H3,(H,34,38)(H,37,44)
InChIKeyMGBIYTSRKNLOCG-UHFFFAOYSA-N
XLogP5.24
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 68999050) is tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CN(C)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc23)cc1.
What is the InChIKey of tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is MGBIYTSRKNLOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O3/c1-33(2,3)46-32(45)43-15-13-42(14-16-43)30-35-18-22(19-36-30)27-17-25-24(11-12-34-29(25)38-27)26-20-41(6)39-28(26)21-7-9-23(10-8-21)37-31(44)40(4)5/h7-12,17-20H,13-16H2,1-6H3,(H,34,38)(H,37,44).
What are the key properties of tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[3-[4-(dimethylcarbamoylamino)phenyl]-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68999050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).