2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate

About 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate

2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate (PubChem CID 142228545) has the molecular formula C37H45F2N6O2- and a molecular weight of 643.80 g/mol. Its IUPAC name is 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Name	2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate
PubChem CID	142228545
Molecular Formula	C37H45F2N6O2-
Molecular Weight	643.80 g/mol
Exact Mass	643.36
IUPAC Name	2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate
SMILES	C=CCC(F)(F)c1c(CNCC2CCC(CCC(C)c3nc(N(C)C)c4ccccc4n3)CC2)cnn1-c1ccc(CC(=O)[O-])cc1
InChI	InChI=1S/C37H46F2N6O2/c1-5-20-37(38,39)34-29(24-41-45(34)30-18-16-27(17-19-30)21-33(46)47)23-40-22-28-14-12-26(13-15-28)11-10-25(2)35-42-32-9-7-6-8-31(32)36(43-35)44(3)4/h5-9,16-19,24-26,28,40H,1,10-15,20-23H2,2-4H3,(H,46,47)/p-1
InChIKey	CBGATCXSFGEFOL-UHFFFAOYSA-M
XLogP	6.32
TPSA	99.00 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate?

The IUPAC name of 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate (CID 142228545) is 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate.

What is the SMILES notation for 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate?

The canonical SMILES for 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate is C=CCC(F)(F)c1c(CNCC2CCC(CCC(C)c3nc(N(C)C)c4ccccc4n3)CC2)cnn1-c1ccc(CC(=O)[O-])cc1.

What is the InChIKey of 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate?

The InChIKey is CBGATCXSFGEFOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H46F2N6O2/c1-5-20-37(38,39)34-29(24-41-45(34)30-18-16-27(17-19-30)21-33(46)47)23-40-22-28-14-12-26(13-15-28)11-10-25(2)35-42-32-9-7-6-8-31(32)36(43-35)44(3)4/h5-9,16-19,24-26,28,40H,1,10-15,20-23H2,2-4H3,(H,46,47)/p-1.

What are the key properties of 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate?

2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate has a molecular weight of 643.80 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(1,1-difluorobut-3-enyl)-4-[[[4-[3-[4-(dimethylamino)quinazolin-2-yl]butyl]cyclohexyl]methylamino]methyl]pyrazol-1-yl]phenyl]acetate is sourced from PubChem (CID 142228545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).