1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine

C24H31ClIN8P — CID 153334219

IUPAC1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2nc3c(c(N4CCNCC4)n2)CCC(c2c(Cl)ccc4c2cnn4PI)C3)C1
InChIInChI=1S/C24H31ClIN8P/c1-31(2)16-13-33(14-16)24-29-20-11-15(3-4-17(20)23(30-24)32-9-7-27-8-10-32)22-18-12-28-34(35-26)21(18)6-5-19(22)25/h5-6,12,15-16,27,35H,3-4,7-11,13-14H2,1-2H3
InChIKeyZUCJHXSMFASDHE-UHFFFAOYSA-N
MW624.90 g/mol
LogP3.70
Rot. Bonds5

About 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine

1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 153334219) has the molecular formula C24H31ClIN8P and a molecular weight of 624.90 g/mol. Its IUPAC name is 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
PubChem CID153334219
Molecular FormulaC24H31ClIN8P
Molecular Weight624.90 g/mol
Exact Mass624.11
IUPAC Name1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCN(C)C1CN(c2nc3c(c(N4CCNCC4)n2)CCC(c2c(Cl)ccc4c2cnn4PI)C3)C1
InChIInChI=1S/C24H31ClIN8P/c1-31(2)16-13-33(14-16)24-29-20-11-15(3-4-17(20)23(30-24)32-9-7-27-8-10-32)22-18-12-28-34(35-26)21(18)6-5-19(22)25/h5-6,12,15-16,27,35H,3-4,7-11,13-14H2,1-2H3
InChIKeyZUCJHXSMFASDHE-UHFFFAOYSA-N
XLogP3.70
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine (CID 153334219) is 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine is CN(C)C1CN(c2nc3c(c(N4CCNCC4)n2)CCC(c2c(Cl)ccc4c2cnn4PI)C3)C1.
What is the InChIKey of 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is ZUCJHXSMFASDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClIN8P/c1-31(2)16-13-33(14-16)24-29-20-11-15(3-4-17(20)23(30-24)32-9-7-27-8-10-32)22-18-12-28-34(35-26)21(18)6-5-19(22)25/h5-6,12,15-16,27,35H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine?
1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 624.90 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-chloro-1-iodophosphanylindazol-4-yl)-4-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-2-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 153334219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).