(2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine

C29H40ClF2N5O — CID 164875796

IUPAC(2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine
SMILES[H]/N=C/C(=C/C=C/F)/C(=C/c1c(Cl)c(CC[C@H](CNCCC)C(C)CC)c2c(C)nc(OC)nc2c1F)NC
InChIInChI=1S/C29H40ClF2N5O/c1-7-14-35-17-21(18(3)8-2)11-12-22-25-19(4)36-29(38-6)37-28(25)27(32)23(26(22)30)15-24(34-5)20(16-33)10-9-13-31/h9-10,13,15-16,18,21,33-35H,7-8,11-12,14,17H2,1-6H3/b13-9+,20-10-,24-15-,33-16+/t18?,21-/m1/s1
InChIKeyZOENIQIBVXBWDG-IKCDZALQSA-N
MW548.12 g/mol
LogP6.95
Rot. Bonds15

About (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine

(2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine (PubChem CID 164875796) has the molecular formula C29H40ClF2N5O and a molecular weight of 548.12 g/mol. Its IUPAC name is (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine
PubChem CID164875796
Molecular FormulaC29H40ClF2N5O
Molecular Weight548.12 g/mol
Exact Mass547.29
IUPAC Name(2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine
SMILES[H]/N=C/C(=C/C=C/F)/C(=C/c1c(Cl)c(CC[C@H](CNCCC)C(C)CC)c2c(C)nc(OC)nc2c1F)NC
InChIInChI=1S/C29H40ClF2N5O/c1-7-14-35-17-21(18(3)8-2)11-12-22-25-19(4)36-29(38-6)37-28(25)27(32)23(26(22)30)15-24(34-5)20(16-33)10-9-13-31/h9-10,13,15-16,18,21,33-35H,7-8,11-12,14,17H2,1-6H3/b13-9+,20-10-,24-15-,33-16+/t18?,21-/m1/s1
InChIKeyZOENIQIBVXBWDG-IKCDZALQSA-N
XLogP6.95
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.12
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N'-but-3-enyl-N'-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]-N-methylethane-1,2-diamine;formaldehyde;1,1,1-trifluoroethane
CID 144829268
3-[6-chloro-7-(2-cyclopropyl-6-fluorophenyl)-8-fluoro-4-piperazin-1-ylquinazolin-2-yl]oxy-N'-ethenyl-N-methylidenepropanimidamide
CID 145378208
3-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(3-methylpiperazin-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 145378230
3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxy-N,N-dimethylpropan-1-amine
CID 145378236
N'-[3-(6-chloro-8-fluoro-7-naphthalen-1-yl-4-piperazin-1-ylquinazolin-2-yl)oxypropyl]-N'-methylpentane-1,5-diamine
CID 145378256
3-[6-chloro-8-fluoro-7-(2-fluoro-6-methylphenyl)-4-piperazin-1-ylquinazolin-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 145378323
3-[6-chloro-8-fluoro-4-(3-methylpiperazin-1-yl)-7-naphthalen-1-ylquinazolin-2-yl]oxy-N,N-diethylpropan-1-amine
CID 145378381
6-chloro-8-fluoro-N-methyl-7-(3-methylnaphthalen-1-yl)quinazolin-2-amine
CID 146551305
5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine
CID 155046186
5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine
CID 155046197
5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine
CID 155046200
6-chloro-7-ethyl-N-[(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-yl]quinazolin-4-amine
CID 155728924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine?
The IUPAC name of (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine (CID 164875796) is (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine.
What is the SMILES notation for (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine?
The canonical SMILES for (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine is [H]/N=C/C(=C/C=C/F)/C(=C/c1c(Cl)c(CC[C@H](CNCCC)C(C)CC)c2c(C)nc(OC)nc2c1F)NC.
What is the InChIKey of (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine?
The InChIKey is ZOENIQIBVXBWDG-IKCDZALQSA-N. The full InChI is InChI=1S/C29H40ClF2N5O/c1-7-14-35-17-21(18(3)8-2)11-12-22-25-19(4)36-29(38-6)37-28(25)27(32)23(26(22)30)15-24(34-5)20(16-33)10-9-13-31/h9-10,13,15-16,18,21,33-35H,7-8,11-12,14,17H2,1-6H3/b13-9+,20-10-,24-15-,33-16+/t18?,21-/m1/s1.
What are the key properties of (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine?
(2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine has a molecular weight of 548.12 g/mol, XLogP of 6.95, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[6-chloro-8-fluoro-7-[(1Z,3E,5E)-6-fluoro-3-methanimidoyl-2-(methylamino)hexa-1,3,5-trienyl]-2-methoxy-4-methylquinazolin-5-yl]ethyl]-3-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 164875796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).