tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate

C24H28N6O2 — CID 118153055

IUPACtert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N6O2/c1-14-9-16(7-8-18(14)15(2)28-23(31)32-24(3,4)5)21-19-10-20(17-11-27-30(6)12-17)29-22(19)26-13-25-21/h7-13,15H,1-6H3,(H,28,31)(H,25,26,29)
InChIKeyYCQKQWPJDLBSMN-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate

tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate (PubChem CID 118153055) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate
PubChem CID118153055
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Nametert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N6O2/c1-14-9-16(7-8-18(14)15(2)28-23(31)32-24(3,4)5)21-19-10-20(17-11-27-30(6)12-17)29-22(19)26-13-25-21/h7-13,15H,1-6H3,(H,28,31)(H,25,26,29)
InChIKeyYCQKQWPJDLBSMN-UHFFFAOYSA-N
XLogP4.92
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate (CID 118153055) is tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate is Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate?
The InChIKey is YCQKQWPJDLBSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-14-9-16(7-8-18(14)15(2)28-23(31)32-24(3,4)5)21-19-10-20(17-11-27-30(6)12-17)29-22(19)26-13-25-21/h7-13,15H,1-6H3,(H,28,31)(H,25,26,29).
What are the key properties of tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate has a molecular weight of 432.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 118153055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).