1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H29ClF4N6O2 — CID 118324739

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N(CC(F)(F)F)C3CCNC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H29ClF4N6O2/c1-2-25(44)40-9-11-41(12-10-40)29-23-15-24(32)26(22-14-20(43)13-18-5-3-4-6-21(18)22)27(33)28(23)38-30(39-29)42(17-31(34,35)36)19-7-8-37-16-19/h2-6,13-15,19,37,43H,1,7-12,16-17H2
InChIKeyKJDYGTPGQLASAJ-UHFFFAOYSA-N
MW629.06 g/mol
LogP5.51
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118324739) has the molecular formula C31H29ClF4N6O2 and a molecular weight of 629.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118324739
Molecular FormulaC31H29ClF4N6O2
Molecular Weight629.06 g/mol
Exact Mass628.20
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N(CC(F)(F)F)C3CCNC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H29ClF4N6O2/c1-2-25(44)40-9-11-41(12-10-40)29-23-15-24(32)26(22-14-20(43)13-18-5-3-4-6-21(18)22)27(33)28(23)38-30(39-29)42(17-31(34,35)36)19-7-8-37-16-19/h2-6,13-15,19,37,43H,1,7-12,16-17H2
InChIKeyKJDYGTPGQLASAJ-UHFFFAOYSA-N
XLogP5.51
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.06
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118324739) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N(CC(F)(F)F)C3CCNC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KJDYGTPGQLASAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N6O2/c1-2-25(44)40-9-11-41(12-10-40)29-23-15-24(32)26(22-14-20(43)13-18-5-3-4-6-21(18)22)27(33)28(23)38-30(39-29)42(17-31(34,35)36)19-7-8-37-16-19/h2-6,13-15,19,37,43H,1,7-12,16-17H2.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 629.06 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[pyrrolidin-3-yl(2,2,2-trifluoroethyl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118324739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).