4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide

C27H33N7O — CID 90113237

IUPAC4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide
SMILESCn1cc(-c2cc3c(C(NC(=O)c4ccc(C(C)(C)C)cc4)C4CCNCC4)ncnc3[nH]2)cn1
InChIInChI=1S/C27H33N7O/c1-27(2,3)20-7-5-18(6-8-20)26(35)33-23(17-9-11-28-12-10-17)24-21-13-22(19-14-31-34(4)15-19)32-25(21)30-16-29-24/h5-8,13-17,23,28H,9-12H2,1-4H3,(H,33,35)(H,29,30,32)
InChIKeyNJDPDSWUMFNZGB-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.13
Rot. Bonds5

About 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide

4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide (PubChem CID 90113237) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide
PubChem CID90113237
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide
SMILESCn1cc(-c2cc3c(C(NC(=O)c4ccc(C(C)(C)C)cc4)C4CCNCC4)ncnc3[nH]2)cn1
InChIInChI=1S/C27H33N7O/c1-27(2,3)20-7-5-18(6-8-20)26(35)33-23(17-9-11-28-12-10-17)24-21-13-22(19-14-31-34(4)15-19)32-25(21)30-16-29-24/h5-8,13-17,23,28H,9-12H2,1-4H3,(H,33,35)(H,29,30,32)
InChIKeyNJDPDSWUMFNZGB-UHFFFAOYSA-N
XLogP4.13
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide (CID 90113237) is 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide is Cn1cc(-c2cc3c(C(NC(=O)c4ccc(C(C)(C)C)cc4)C4CCNCC4)ncnc3[nH]2)cn1.
What is the InChIKey of 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide?
The InChIKey is NJDPDSWUMFNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-27(2,3)20-7-5-18(6-8-20)26(35)33-23(17-9-11-28-12-10-17)24-21-13-22(19-14-31-34(4)15-19)32-25(21)30-16-29-24/h5-8,13-17,23,28H,9-12H2,1-4H3,(H,33,35)(H,29,30,32).
What are the key properties of 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide?
4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide has a molecular weight of 471.61 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidin-4-ylmethyl]benzamide is sourced from PubChem (CID 90113237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).