7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one

C25H33ClF2N6O2 — CID 163404469

IUPAC7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one
SMILESCOc1c(Cl)ccc(-c2nc3cc(NCCCNCCCCNCCCN)c(F)cc3c(=O)[nH]2)c1F
InChIInChI=1S/C25H33ClF2N6O2/c1-36-23-18(26)7-6-16(22(23)28)24-33-20-15-21(19(27)14-17(20)25(35)34-24)32-13-5-12-31-10-3-2-9-30-11-4-8-29/h6-7,14-15,30-32H,2-5,8-13,29H2,1H3,(H,33,34,35)
InChIKeyNPPVVDDVOMDLDL-UHFFFAOYSA-N
MW523.03 g/mol
LogP3.64
Rot. Bonds15

About 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one

7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one (PubChem CID 163404469) has the molecular formula C25H33ClF2N6O2 and a molecular weight of 523.03 g/mol. Its IUPAC name is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one
PubChem CID163404469
Molecular FormulaC25H33ClF2N6O2
Molecular Weight523.03 g/mol
Exact Mass522.23
IUPAC Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one
SMILESCOc1c(Cl)ccc(-c2nc3cc(NCCCNCCCCNCCCN)c(F)cc3c(=O)[nH]2)c1F
InChIInChI=1S/C25H33ClF2N6O2/c1-36-23-18(26)7-6-16(22(23)28)24-33-20-15-21(19(27)14-17(20)25(35)34-24)32-13-5-12-31-10-3-2-9-30-11-4-8-29/h6-7,14-15,30-32H,2-5,8-13,29H2,1H3,(H,33,34,35)
InChIKeyNPPVVDDVOMDLDL-UHFFFAOYSA-N
XLogP3.64
TPSA117.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one (CID 163404469) is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one is COc1c(Cl)ccc(-c2nc3cc(NCCCNCCCCNCCCN)c(F)cc3c(=O)[nH]2)c1F.
What is the InChIKey of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one?
The InChIKey is NPPVVDDVOMDLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF2N6O2/c1-36-23-18(26)7-6-16(22(23)28)24-33-20-15-21(19(27)14-17(20)25(35)34-24)32-13-5-12-31-10-3-2-9-30-11-4-8-29/h6-7,14-15,30-32H,2-5,8-13,29H2,1H3,(H,33,34,35).
What are the key properties of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one?
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one has a molecular weight of 523.03 g/mol, XLogP of 3.64, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 163404469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).