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(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide

C24H31BrClN7O — CID 172596097

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C(=O)NCC)C3)c2\1
InChIInChI=1S/C24H31BrClN7O/c1-5-14(4)30-21-16(6-2)20-19(12-17(21)25)31-24(26)32-22(20)33-10-8-9-29-15(13-33)11-18(27)23(34)28-7-3/h6,11-12,14H,5,7-10,13,27H2,1-4H3,(H,28,34)/b16-6-,18-11-,30-21-
InChIKeyOFQKCCDSYSMQME-BIDZQNJQSA-N
MW548.92 g/mol
LogP4.15
Rot. Bonds6

About (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide

(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide (PubChem CID 172596097) has the molecular formula C24H31BrClN7O and a molecular weight of 548.92 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide
PubChem CID172596097
Molecular FormulaC24H31BrClN7O
Molecular Weight548.92 g/mol
Exact Mass547.15
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C(=O)NCC)C3)c2\1
InChIInChI=1S/C24H31BrClN7O/c1-5-14(4)30-21-16(6-2)20-19(12-17(21)25)31-24(26)32-22(20)33-10-8-9-29-15(13-33)11-18(27)23(34)28-7-3/h6,11-12,14H,5,7-10,13,27H2,1-4H3,(H,28,34)/b16-6-,18-11-,30-21-
InChIKeyOFQKCCDSYSMQME-BIDZQNJQSA-N
XLogP4.15
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide (CID 172596097) is (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCN=C(/C=C(\N)C(=O)NCC)C3)c2\1.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide?
The InChIKey is OFQKCCDSYSMQME-BIDZQNJQSA-N. The full InChI is InChI=1S/C24H31BrClN7O/c1-5-14(4)30-21-16(6-2)20-19(12-17(21)25)31-24(26)32-22(20)33-10-8-9-29-15(13-33)11-18(27)23(34)28-7-3/h6,11-12,14H,5,7-10,13,27H2,1-4H3,(H,28,34)/b16-6-,18-11-,30-21-.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide?
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide has a molecular weight of 548.92 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 172596097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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