4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C24H27N7 — CID 155570100

IUPAC4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC=CCCn1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30)
InChIKeyOZUDWDBQZJPKOG-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.61
Rot. Bonds7

About 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155570100) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155570100
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC=CCCn1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30)
InChIKeyOZUDWDBQZJPKOG-UHFFFAOYSA-N
XLogP4.61
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155570100) is 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is C=CCCn1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is OZUDWDBQZJPKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30).
What are the key properties of 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 413.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-but-3-enylpyrazol-4-yl)-N-(4-piperidin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).