N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide

C28H24Cl2FN5O2 — CID 66665634

IUPACN-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide
SMILESNCCCN(CCC#Cc1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C28H24Cl2FN5O2/c29-19-13-14-21-24(18-19)33-25(36(28(21)38)34-20-8-2-1-3-9-20)12-4-5-16-35(17-7-15-32)27(37)22-10-6-11-23(30)26(22)31/h1-3,6,8-11,13-14,18,34H,5,7,15-17,32H2
InChIKeyUJQKFBUTOILBES-UHFFFAOYSA-N
MW552.44 g/mol
LogP4.95
Rot. Bonds8

About N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide

N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide (PubChem CID 66665634) has the molecular formula C28H24Cl2FN5O2 and a molecular weight of 552.44 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide
PubChem CID66665634
Molecular FormulaC28H24Cl2FN5O2
Molecular Weight552.44 g/mol
Exact Mass551.13
IUPAC NameN-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide
SMILESNCCCN(CCC#Cc1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C28H24Cl2FN5O2/c29-19-13-14-21-24(18-19)33-25(36(28(21)38)34-20-8-2-1-3-9-20)12-4-5-16-35(17-7-15-32)27(37)22-10-6-11-23(30)26(22)31/h1-3,6,8-11,13-14,18,34H,5,7,15-17,32H2
InChIKeyUJQKFBUTOILBES-UHFFFAOYSA-N
XLogP4.95
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide (CID 66665634) is N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide is NCCCN(CCC#Cc1nc2cc(Cl)ccc2c(=O)n1Nc1ccccc1)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide?
The InChIKey is UJQKFBUTOILBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O2/c29-19-13-14-21-24(18-19)33-25(36(28(21)38)34-20-8-2-1-3-9-20)12-4-5-16-35(17-7-15-32)27(37)22-10-6-11-23(30)26(22)31/h1-3,6,8-11,13-14,18,34H,5,7,15-17,32H2.
What are the key properties of N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide?
N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide has a molecular weight of 552.44 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[4-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 66665634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).