7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine

C33H33ClF3N9O — CID 135132239

IUPAC7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine
SMILES[H]/N=C/c1c(N)ccc(C)c1-c1cc2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc(N3CCNCC3)c2cc1Cl
InChIInChI=1S/C33H33ClF3N9O/c1-19-3-8-27(39)25(17-38)29(19)23-16-28-24(15-26(23)34)31(45-12-9-40-10-13-45)44-32(43-28)41-11-14-47-22-6-4-21(5-7-22)46-30(33(35,36)37)20(2)18-42-46/h3-8,15-18,38,40H,9-14,39H2,1-2H3,(H,41,43,44)/b38-17+
InChIKeyLJEONFPJDZYDRP-OAQMXIGCSA-N
MW664.14 g/mol
LogP6.25
Rot. Bonds9

About 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine

7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine (PubChem CID 135132239) has the molecular formula C33H33ClF3N9O and a molecular weight of 664.14 g/mol. Its IUPAC name is 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine.

Molecular Properties

Compound Name7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine
PubChem CID135132239
Molecular FormulaC33H33ClF3N9O
Molecular Weight664.14 g/mol
Exact Mass663.24
IUPAC Name7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine
SMILES[H]/N=C/c1c(N)ccc(C)c1-c1cc2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc(N3CCNCC3)c2cc1Cl
InChIInChI=1S/C33H33ClF3N9O/c1-19-3-8-27(39)25(17-38)29(19)23-16-28-24(15-26(23)34)31(45-12-9-40-10-13-45)44-32(43-28)41-11-14-47-22-6-4-21(5-7-22)46-30(33(35,36)37)20(2)18-42-46/h3-8,15-18,38,40H,9-14,39H2,1-2H3,(H,41,43,44)/b38-17+
InChIKeyLJEONFPJDZYDRP-OAQMXIGCSA-N
XLogP6.25
TPSA130.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.14
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine?
The IUPAC name of 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine (CID 135132239) is 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine.
What is the SMILES notation for 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine?
The canonical SMILES for 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine is [H]/N=C/c1c(N)ccc(C)c1-c1cc2nc(NCCOc3ccc(-n4ncc(C)c4C(F)(F)F)cc3)nc(N3CCNCC3)c2cc1Cl.
What is the InChIKey of 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine?
The InChIKey is LJEONFPJDZYDRP-OAQMXIGCSA-N. The full InChI is InChI=1S/C33H33ClF3N9O/c1-19-3-8-27(39)25(17-38)29(19)23-16-28-24(15-26(23)34)31(45-12-9-40-10-13-45)44-32(43-28)41-11-14-47-22-6-4-21(5-7-22)46-30(33(35,36)37)20(2)18-42-46/h3-8,15-18,38,40H,9-14,39H2,1-2H3,(H,41,43,44)/b38-17+.
What are the key properties of 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine?
7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine has a molecular weight of 664.14 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2-methanimidoyl-6-methylphenyl)-6-chloro-N-[2-[4-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]-4-piperazin-1-ylquinazolin-2-amine is sourced from PubChem (CID 135132239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).