(3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal

C35H50ClFN6O3 — CID 142543008

About (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal

(3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal (PubChem CID 142543008) has the molecular formula C35H50ClFN6O3 and a molecular weight of 657.27 g/mol. Its IUPAC name is (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal.

Molecular Properties

• Compound Name: (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal
• PubChem CID: 142543008
• Molecular Formula: C35H50ClFN6O3
• Molecular Weight: 657.27 g/mol
• Exact Mass: 656.36
• IUPAC Name: (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal
• SMILES: C=C/C(O)=C(\C(=C)F)c1nc(N(C)c2c(C)ccnc2C(C)C)c(/C(=N/C)N2CCN(C)[C@@H](C)C2)cc1Cl.C=CC=O.C=O.CC
• InChI: InChI=1S/C29H38ClFN6O.C3H4O.C2H6.CH2O/c1-10-23(38)24(20(6)31)26-22(30)15-21(28(32-7)37-14-13-35(8)19(5)16-37)29(34-26)36(9)27-18(4)11-12-33-25(27)17(2)3;1-2-3-4;2*1-2/h10-12,15,17,19,38H,1,6,13-14,16H2,2-5,7-9H3;2-3H,1H2;1-2H3;1H2/b24-23-,32-28-;;;/t19-;;;/m0.../s1
• InChIKey: PSUAJRZASBMBIL-NVEYGIPFSA-N
• XLogP: 7.49
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.27
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal?

The IUPAC name of (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal (CID 142543008) is (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal.

What is the SMILES notation for (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal?

The canonical SMILES for (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal is C=C/C(O)=C(\C(=C)F)c1nc(N(C)c2c(C)ccnc2C(C)C)c(/C(=N/C)N2CCN(C)[C@@H](C)C2)cc1Cl.C=CC=O.C=O.CC.

What is the InChIKey of (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal?

The InChIKey is PSUAJRZASBMBIL-NVEYGIPFSA-N. The full InChI is InChI=1S/C29H38ClFN6O.C3H4O.C2H6.CH2O/c1-10-23(38)24(20(6)31)26-22(30)15-21(28(32-7)37-14-13-35(8)19(5)16-37)29(34-26)36(9)27-18(4)11-12-33-25(27)17(2)3;1-2-3-4;2*1-2/h10-12,15,17,19,38H,1,6,13-14,16H2,2-5,7-9H3;2-3H,1H2;1-2H3;1H2/b24-23-,32-28-;;;/t19-;;;/m0.../s1.

What are the key properties of (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal?

(3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal has a molecular weight of 657.27 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-4-[3-chloro-5-[C-[(3S)-3,4-dimethylpiperazin-1-yl]-N-methylcarbonimidoyl]-6-[methyl-(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-pyridinyl]-5-fluorohexa-1,3,5-trien-3-ol;ethane;formaldehyde;prop-2-enal is sourced from PubChem (CID 142543008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).