5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine

C23H24ClN7 — CID 175982786

About 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 175982786) has the molecular formula C23H24ClN7 and a molecular weight of 433.95 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 175982786
• Molecular Formula: C23H24ClN7
• Molecular Weight: 433.95 g/mol
• Exact Mass: 433.18
• IUPAC Name: 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: C=CCN1CCC(n2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)CC1
• InChI: InChI=1S/C23H24ClN7/c1-2-9-30-10-7-17(8-11-30)31-15-16(12-27-31)28-23-26-14-20(24)22(29-23)19-13-25-21-6-4-3-5-18(19)21/h2-6,12-15,17,25H,1,7-11H2,(H,26,28,29)
• InChIKey: SCSODOLKAHZDOT-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.95
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine (CID 175982786) is 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine is C=CCN1CCC(n2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)CC1.

What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is SCSODOLKAHZDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7/c1-2-9-30-10-7-17(8-11-30)31-15-16(12-27-31)28-23-26-14-20(24)22(29-23)19-13-25-21-6-4-3-5-18(19)21/h2-6,12-15,17,25H,1,7-11H2,(H,26,28,29).

What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?

5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 433.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(1H-indol-3-yl)-N-[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 175982786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).