N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

C28H30ClN7O2 — CID 164911770

About N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (PubChem CID 164911770) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
• PubChem CID: 164911770
• Molecular Formula: C28H30ClN7O2
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cccc(N3CCN(CCO)CC3)c2)ncc1Cl
• InChI: InChI=1S/C28H30ClN7O2/c1-3-26(38)31-21-7-8-25-23(16-21)19(2)18-36(25)27-24(29)17-30-28(33-27)32-20-5-4-6-22(15-20)35-11-9-34(10-12-35)13-14-37/h3-8,15-18,37H,1,9-14H2,2H3,(H,31,38)(H,30,32,33)
• InChIKey: NSRILIWNFQSIST-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?

The IUPAC name of N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (CID 164911770) is N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?

The canonical SMILES for N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cccc(N3CCN(CCO)CC3)c2)ncc1Cl.

What is the InChIKey of N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?

The InChIKey is NSRILIWNFQSIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c1-3-26(38)31-21-7-8-25-23(16-21)19(2)18-36(25)27-24(29)17-30-28(33-27)32-20-5-4-6-22(15-20)35-11-9-34(10-12-35)13-14-37/h3-8,15-18,37H,1,9-14H2,2H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?

N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide has a molecular weight of 532.05 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 164911770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).