tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate

C24H31N7O3 — CID 167191136

IUPACtert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate
SMILESCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ccnc3[nH]cc(-c4cncnc4)c23)CC1
InChIInChI=1S/C24H31N7O3/c1-23(2,3)34-22(33)29-24(21(32)30(4)5)7-10-31(11-8-24)18-6-9-27-20-19(18)17(14-28-20)16-12-25-15-26-13-16/h6,9,12-15H,7-8,10-11H2,1-5H3,(H,27,28)(H,29,33)
InChIKeyRXWYHTCLDMOVNS-UHFFFAOYSA-N
MW465.56 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate (PubChem CID 167191136) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate
PubChem CID167191136
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Nametert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate
SMILESCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ccnc3[nH]cc(-c4cncnc4)c23)CC1
InChIInChI=1S/C24H31N7O3/c1-23(2,3)34-22(33)29-24(21(32)30(4)5)7-10-31(11-8-24)18-6-9-27-20-19(18)17(14-28-20)16-12-25-15-26-13-16/h6,9,12-15H,7-8,10-11H2,1-5H3,(H,27,28)(H,29,33)
InChIKeyRXWYHTCLDMOVNS-UHFFFAOYSA-N
XLogP2.97
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate (CID 167191136) is tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate is CN(C)C(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ccnc3[nH]cc(-c4cncnc4)c23)CC1.
What is the InChIKey of tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is RXWYHTCLDMOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-23(2,3)34-22(33)29-24(21(32)30(4)5)7-10-31(11-8-24)18-6-9-27-20-19(18)17(14-28-20)16-12-25-15-26-13-16/h6,9,12-15H,7-8,10-11H2,1-5H3,(H,27,28)(H,29,33).
What are the key properties of tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 465.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dimethylcarbamoyl)-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 167191136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).