1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

C35H52ClFN6O2 — CID 168880876

IUPAC1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
SMILESC1CC2CCN2C1.C=C/C=C\C(CCCc1nc(OC)nc(N2CCN(C(=O)C(=C)F)C(CC#N)C2)c1CCC)=C(/C)Cl.CC
InChIInChI=1S/C27H35ClFN5O2.C6H11N.C2H6/c1-6-8-11-21(19(3)28)12-9-13-24-23(10-7-2)25(32-27(31-24)36-5)33-16-17-34(26(35)20(4)29)22(18-33)14-15-30;1-2-6-3-5-7(6)4-1;1-2/h6,8,11,22H,1,4,7,9-10,12-14,16-18H2,2-3,5H3;6H,1-5H2;1-2H3/b11-8-,21-19-;;
InChIKeyUMWKOHOODGJNKL-BJWADBLCSA-N
MW643.29 g/mol
LogP7.31
Rot. Bonds12

About 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane

1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (PubChem CID 168880876) has the molecular formula C35H52ClFN6O2 and a molecular weight of 643.29 g/mol. Its IUPAC name is 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.

Molecular Properties

Compound Name1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
PubChem CID168880876
Molecular FormulaC35H52ClFN6O2
Molecular Weight643.29 g/mol
Exact Mass642.38
IUPAC Name1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane
SMILESC1CC2CCN2C1.C=C/C=C\C(CCCc1nc(OC)nc(N2CCN(C(=O)C(=C)F)C(CC#N)C2)c1CCC)=C(/C)Cl.CC
InChIInChI=1S/C27H35ClFN5O2.C6H11N.C2H6/c1-6-8-11-21(19(3)28)12-9-13-24-23(10-7-2)25(32-27(31-24)36-5)33-16-17-34(26(35)20(4)29)22(18-33)14-15-30;1-2-6-3-5-7(6)4-1;1-2/h6,8,11,22H,1,4,7,9-10,12-14,16-18H2,2-3,5H3;6H,1-5H2;1-2H3/b11-8-,21-19-;;
InChIKeyUMWKOHOODGJNKL-BJWADBLCSA-N
XLogP7.31
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.29
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?
The IUPAC name of 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane (CID 168880876) is 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane.
What is the SMILES notation for 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?
The canonical SMILES for 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is C1CC2CCN2C1.C=C/C=C\C(CCCc1nc(OC)nc(N2CCN(C(=O)C(=C)F)C(CC#N)C2)c1CCC)=C(/C)Cl.CC.
What is the InChIKey of 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?
The InChIKey is UMWKOHOODGJNKL-BJWADBLCSA-N. The full InChI is InChI=1S/C27H35ClFN5O2.C6H11N.C2H6/c1-6-8-11-21(19(3)28)12-9-13-24-23(10-7-2)25(32-27(31-24)36-5)33-16-17-34(26(35)20(4)29)22(18-33)14-15-30;1-2-6-3-5-7(6)4-1;1-2/h6,8,11,22H,1,4,7,9-10,12-14,16-18H2,2-3,5H3;6H,1-5H2;1-2H3/b11-8-,21-19-;;.
What are the key properties of 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane?
1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane has a molecular weight of 643.29 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.0]heptane;2-[4-[6-[(4E,5Z)-4-(1-chloroethylidene)octa-5,7-dienyl]-2-methoxy-5-propylpyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;ethane is sourced from PubChem (CID 168880876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).