(E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide

C43H50F2N12O4 — CID 176591895

About (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide

(E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide (PubChem CID 176591895) has the molecular formula C43H50F2N12O4 and a molecular weight of 836.95 g/mol. Its IUPAC name is (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide
• PubChem CID: 176591895
• Molecular Formula: C43H50F2N12O4
• Molecular Weight: 836.95 g/mol
• Exact Mass: 836.40
• IUPAC Name: (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide
• SMILES: N/C=C(/C(=O)NC(/C=N/C1CCC(CN2CCN(CC#Cc3cccc4c(N5CCC(=O)NC5=O)cncc34)CC2)CC1)=C(/N)C(F)F)c1nccc(N2C[C@H]3C[C@@H]2CO3)n1
• InChI: InChI=1S/C43H50F2N12O4/c44-40(45)39(47)35(51-42(59)33(20-46)41-49-12-10-37(52-41)57-25-31-19-30(57)26-61-31)22-50-29-8-6-27(7-9-29)24-55-17-15-54(16-18-55)13-2-4-28-3-1-5-32-34(28)21-48-23-36(32)56-14-11-38(58)53-43(56)60/h1,3,5,10,12,20-23,27,29-31,40H,6-9,11,13-19,24-26,46-47H2,(H,51,59)(H,53,58,60)/b33-20+,39-35+,50-22+/t27?,29?,30-,31-/m1/s1
• InChIKey: JFSJEUBDUXNGOD-OCHISOPSSA-N
• XLogP: 2.60
• TPSA: 200.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.95
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide (CID 176591895) is (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide is N/C=C(/C(=O)NC(/C=N/C1CCC(CN2CCN(CC#Cc3cccc4c(N5CCC(=O)NC5=O)cncc34)CC2)CC1)=C(/N)C(F)F)c1nccc(N2C[C@H]3C[C@@H]2CO3)n1.

What is the InChIKey of (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide?

The InChIKey is JFSJEUBDUXNGOD-OCHISOPSSA-N. The full InChI is InChI=1S/C43H50F2N12O4/c44-40(45)39(47)35(51-42(59)33(20-46)41-49-12-10-37(52-41)57-25-31-19-30(57)26-61-31)22-50-29-8-6-27(7-9-29)24-55-17-15-54(16-18-55)13-2-4-28-3-1-5-32-34(28)21-48-23-36(32)56-14-11-38(58)53-43(56)60/h1,3,5,10,12,20-23,27,29-31,40H,6-9,11,13-19,24-26,46-47H2,(H,51,59)(H,53,58,60)/b33-20+,39-35+,50-22+/t27?,29?,30-,31-/m1/s1.

What are the key properties of (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide?

(E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide has a molecular weight of 836.95 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[(E)-3-amino-1-[4-[[4-[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]imino-4,4-difluorobut-2-en-2-yl]-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-yl]prop-2-enamide is sourced from PubChem (CID 176591895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).