3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide

C29H35ClFN9O3 — CID 123796920

About 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide

3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide (PubChem CID 123796920) has the molecular formula C29H35ClFN9O3 and a molecular weight of 612.11 g/mol. Its IUPAC name is 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide
• PubChem CID: 123796920
• Molecular Formula: C29H35ClFN9O3
• Molecular Weight: 612.11 g/mol
• Exact Mass: 611.25
• IUPAC Name: 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide
• SMILES: [H]/N=C(\N)C(C(=O)Nc1cn(CC(=O)N2CCN(CCC3CC3)CC2)nc1-c1cc(Cl)ccc1OC(C)F)c1ncccn1
• InChI: InChI=1S/C29H35ClFN9O3/c1-18(31)43-23-6-5-20(30)15-21(23)26-22(36-29(42)25(27(32)33)28-34-8-2-9-35-28)16-40(37-26)17-24(41)39-13-11-38(12-14-39)10-7-19-3-4-19/h2,5-6,8-9,15-16,18-19,25H,3-4,7,10-14,17H2,1H3,(H3,32,33)(H,36,42)
• InChIKey: IAEODMJGXTTXKT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 155.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.11
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide?

The IUPAC name of 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide (CID 123796920) is 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide.

What is the SMILES notation for 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide?

The canonical SMILES for 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide is [H]/N=C(\N)C(C(=O)Nc1cn(CC(=O)N2CCN(CCC3CC3)CC2)nc1-c1cc(Cl)ccc1OC(C)F)c1ncccn1.

What is the InChIKey of 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide?

The InChIKey is IAEODMJGXTTXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN9O3/c1-18(31)43-23-6-5-20(30)15-21(23)26-22(36-29(42)25(27(32)33)28-34-8-2-9-35-28)16-40(37-26)17-24(41)39-13-11-38(12-14-39)10-7-19-3-4-19/h2,5-6,8-9,15-16,18-19,25H,3-4,7,10-14,17H2,1H3,(H3,32,33)(H,36,42).

What are the key properties of 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide?

3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide has a molecular weight of 612.11 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[5-chloro-2-(1-fluoroethoxy)phenyl]-1-[2-[4-(2-cyclopropylethyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-imino-2-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 123796920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).