tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate

C25H26N6O3 — CID 68936072

IUPACtert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate
SMILESCc1cccc(-c2nc(-c3cncc(C(=O)CCNC(=O)OC(C)(C)C)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C25H26N6O3/c1-15-6-5-7-19(29-15)23-30-21(18-8-10-27-22(18)31-23)17-12-16(13-26-14-17)20(32)9-11-28-24(33)34-25(2,3)4/h5-8,10,12-14H,9,11H2,1-4H3,(H,28,33)(H,27,30,31)
InChIKeyATXXGVOGWQIIEQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate (PubChem CID 68936072) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate
PubChem CID68936072
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Nametert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate
SMILESCc1cccc(-c2nc(-c3cncc(C(=O)CCNC(=O)OC(C)(C)C)c3)c3cc[nH]c3n2)n1
InChIInChI=1S/C25H26N6O3/c1-15-6-5-7-19(29-15)23-30-21(18-8-10-27-22(18)31-23)17-12-16(13-26-14-17)20(32)9-11-28-24(33)34-25(2,3)4/h5-8,10,12-14H,9,11H2,1-4H3,(H,28,33)(H,27,30,31)
InChIKeyATXXGVOGWQIIEQ-UHFFFAOYSA-N
XLogP4.49
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate (CID 68936072) is tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate is Cc1cccc(-c2nc(-c3cncc(C(=O)CCNC(=O)OC(C)(C)C)c3)c3cc[nH]c3n2)n1.
What is the InChIKey of tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate?
The InChIKey is ATXXGVOGWQIIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15-6-5-7-19(29-15)23-30-21(18-8-10-27-22(18)31-23)17-12-16(13-26-14-17)20(32)9-11-28-24(33)34-25(2,3)4/h5-8,10,12-14H,9,11H2,1-4H3,(H,28,33)(H,27,30,31).
What are the key properties of tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 68936072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).