tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate

C23H35N7O5 — CID 143698245

IUPACtert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate
SMILESCON1CCCC(NC(=O)c2c[nH]c3ncnc(N4CCOC(CNC(=O)OC(C)(C)C)C4)c23)C1
InChIInChI=1S/C23H35N7O5/c1-23(2,3)35-22(32)25-10-16-13-29(8-9-34-16)20-18-17(11-24-19(18)26-14-27-20)21(31)28-15-6-5-7-30(12-15)33-4/h11,14-16H,5-10,12-13H2,1-4H3,(H,25,32)(H,28,31)(H,24,26,27)
InChIKeyLNLTVWUKXZZURX-UHFFFAOYSA-N
MW489.58 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate (PubChem CID 143698245) has the molecular formula C23H35N7O5 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate
PubChem CID143698245
Molecular FormulaC23H35N7O5
Molecular Weight489.58 g/mol
Exact Mass489.27
IUPAC Nametert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate
SMILESCON1CCCC(NC(=O)c2c[nH]c3ncnc(N4CCOC(CNC(=O)OC(C)(C)C)C4)c23)C1
InChIInChI=1S/C23H35N7O5/c1-23(2,3)35-22(32)25-10-16-13-29(8-9-34-16)20-18-17(11-24-19(18)26-14-27-20)21(31)28-15-6-5-7-30(12-15)33-4/h11,14-16H,5-10,12-13H2,1-4H3,(H,25,32)(H,28,31)(H,24,26,27)
InChIKeyLNLTVWUKXZZURX-UHFFFAOYSA-N
XLogP1.44
TPSA133.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate (CID 143698245) is tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate is CON1CCCC(NC(=O)c2c[nH]c3ncnc(N4CCOC(CNC(=O)OC(C)(C)C)C4)c23)C1.
What is the InChIKey of tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
The InChIKey is LNLTVWUKXZZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O5/c1-23(2,3)35-22(32)25-10-16-13-29(8-9-34-16)20-18-17(11-24-19(18)26-14-27-20)21(31)28-15-6-5-7-30(12-15)33-4/h11,14-16H,5-10,12-13H2,1-4H3,(H,25,32)(H,28,31)(H,24,26,27).
What are the key properties of tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate has a molecular weight of 489.58 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[(1-methoxypiperidin-3-yl)carbamoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 143698245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).