[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone

C21H21BrClF2N7O — CID 169126442

IUPAC[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)CCCN(c2nc(Cl)nc4c(F)c(Br)c(F)cc24)C3)CC1
InChIInChI=1S/C21H21BrClF2N7O/c1-29-5-7-30(8-6-29)20(33)15-9-12-11-31(3-2-4-32(12)28-15)19-13-10-14(24)16(22)17(25)18(13)26-21(23)27-19/h9-10H,2-8,11H2,1H3
InChIKeyLRHZOJYNHBMJGR-UHFFFAOYSA-N
MW540.80 g/mol
LogP3.32
Rot. Bonds2

About [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 169126442) has the molecular formula C21H21BrClF2N7O and a molecular weight of 540.80 g/mol. Its IUPAC name is [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID169126442
Molecular FormulaC21H21BrClF2N7O
Molecular Weight540.80 g/mol
Exact Mass539.06
IUPAC Name[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3n(n2)CCCN(c2nc(Cl)nc4c(F)c(Br)c(F)cc24)C3)CC1
InChIInChI=1S/C21H21BrClF2N7O/c1-29-5-7-30(8-6-29)20(33)15-9-12-11-31(3-2-4-32(12)28-15)19-13-10-14(24)16(22)17(25)18(13)26-21(23)27-19/h9-10H,2-8,11H2,1H3
InChIKeyLRHZOJYNHBMJGR-UHFFFAOYSA-N
XLogP3.32
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.80
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 169126442) is [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3n(n2)CCCN(c2nc(Cl)nc4c(F)c(Br)c(F)cc24)C3)CC1.
What is the InChIKey of [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LRHZOJYNHBMJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClF2N7O/c1-29-5-7-30(8-6-29)20(33)15-9-12-11-31(3-2-4-32(12)28-15)19-13-10-14(24)16(22)17(25)18(13)26-21(23)27-19/h9-10H,2-8,11H2,1H3.
What are the key properties of [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 540.80 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 169126442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).