(E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

About (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 155084667) has the molecular formula C25H29ClFN5O2 and a molecular weight of 485.99 g/mol. Its IUPAC name is (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name	(E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID	155084667
Molecular Formula	C25H29ClFN5O2
Molecular Weight	485.99 g/mol
Exact Mass	485.20
IUPAC Name	(E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILES	CN(C)C/C=C/C(=O)Nc1cc2c(NC3=CCC(F)C(Cl)=C3)ncnc2cc1C[C@H]1CCOC1
InChI	InChI=1S/C25H29ClFN5O2/c1-32(2)8-3-4-24(33)31-22-13-19-23(11-17(22)10-16-7-9-34-14-16)28-15-29-25(19)30-18-5-6-21(27)20(26)12-18/h3-5,11-13,15-16,21H,6-10,14H2,1-2H3,(H,31,33)(H,28,29,30)/b4-3+/t16-,21?/m1/s1
InChIKey	DEDCHIPXIHYHHM-JOXAKDIUSA-N
XLogP	4.43
TPSA	79.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.99
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 155084667) is (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(NC3=CCC(F)C(Cl)=C3)ncnc2cc1C[C@H]1CCOC1.

What is the InChIKey of (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is DEDCHIPXIHYHHM-JOXAKDIUSA-N. The full InChI is InChI=1S/C25H29ClFN5O2/c1-32(2)8-3-4-24(33)31-22-13-19-23(11-17(22)10-16-7-9-34-14-16)28-15-29-25(19)30-18-5-6-21(27)20(26)12-18/h3-5,11-13,15-16,21H,6-10,14H2,1-2H3,(H,31,33)(H,28,29,30)/b4-3+/t16-,21?/m1/s1.

What are the key properties of (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 485.99 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 155084667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).