[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone

C33H40ClFN6O2 — CID 130383991

IUPAC[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone
SMILESCCCN1CN=C(N2CCN(C(=O)C3N(C)CCN3CCC)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21
InChIInChI=1S/C33H40ClFN6O2/c1-4-10-39-13-12-37(3)32(39)33(43)40-16-14-38(15-17-40)31-26-20-27(34)28(29(35)30(26)41(11-5-2)21-36-31)25-19-23(42)18-22-8-6-7-9-24(22)25/h6-9,18-20,32,42H,4-5,10-17,21H2,1-3H3
InChIKeyYUYSWYLJNBXRDG-UHFFFAOYSA-N
MW607.17 g/mol
LogP5.07
Rot. Bonds6

About [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone

[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone (PubChem CID 130383991) has the molecular formula C33H40ClFN6O2 and a molecular weight of 607.17 g/mol. Its IUPAC name is [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone
PubChem CID130383991
Molecular FormulaC33H40ClFN6O2
Molecular Weight607.17 g/mol
Exact Mass606.29
IUPAC Name[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone
SMILESCCCN1CN=C(N2CCN(C(=O)C3N(C)CCN3CCC)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21
InChIInChI=1S/C33H40ClFN6O2/c1-4-10-39-13-12-37(3)32(39)33(43)40-16-14-38(15-17-40)31-26-20-27(34)28(29(35)30(26)41(11-5-2)21-36-31)25-19-23(42)18-22-8-6-7-9-24(22)25/h6-9,18-20,32,42H,4-5,10-17,21H2,1-3H3
InChIKeyYUYSWYLJNBXRDG-UHFFFAOYSA-N
XLogP5.07
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.17
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone?
The IUPAC name of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone (CID 130383991) is [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone.
What is the SMILES notation for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone?
The canonical SMILES for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone is CCCN1CN=C(N2CCN(C(=O)C3N(C)CCN3CCC)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21.
What is the InChIKey of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone?
The InChIKey is YUYSWYLJNBXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN6O2/c1-4-10-39-13-12-37(3)32(39)33(43)40-16-14-38(15-17-40)31-26-20-27(34)28(29(35)30(26)41(11-5-2)21-36-31)25-19-23(42)18-22-8-6-7-9-24(22)25/h6-9,18-20,32,42H,4-5,10-17,21H2,1-3H3.
What are the key properties of [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone?
[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone has a molecular weight of 607.17 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-1-propyl-2H-quinazolin-4-yl]piperazin-1-yl]-(1-methyl-3-propylimidazolidin-2-yl)methanone is sourced from PubChem (CID 130383991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).