(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C22H21ClF3N5O3S — CID 70069371

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2cc(CN3CC[C@H](NCC=Cc4ccc(Cl)s4)C3=O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20ClN5OS.C2HF3O2/c21-18-6-4-14(28-18)2-1-8-23-16-7-9-26(20(16)27)11-13-3-5-15-17(10-13)24-12-25-19(15)22;3-2(4,5)1(6)7/h1-6,10,12,16,23H,7-9,11H2,(H2,22,24,25);(H,6,7)/t16-;/m0./s1
InChIKeyLNAZZAVLMCTIHO-NTISSMGPSA-N
MW527.96 g/mol
LogP3.96
Rot. Bonds6

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 70069371) has the molecular formula C22H21ClF3N5O3S and a molecular weight of 527.96 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID70069371
Molecular FormulaC22H21ClF3N5O3S
Molecular Weight527.96 g/mol
Exact Mass527.10
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2cc(CN3CC[C@H](NCC=Cc4ccc(Cl)s4)C3=O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20ClN5OS.C2HF3O2/c21-18-6-4-14(28-18)2-1-8-23-16-7-9-26(20(16)27)11-13-3-5-15-17(10-13)24-12-25-19(15)22;3-2(4,5)1(6)7/h1-6,10,12,16,23H,7-9,11H2,(H2,22,24,25);(H,6,7)/t16-;/m0./s1
InChIKeyLNAZZAVLMCTIHO-NTISSMGPSA-N
XLogP3.96
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.96
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 70069371) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Nc1ncnc2cc(CN3CC[C@H](NCC=Cc4ccc(Cl)s4)C3=O)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LNAZZAVLMCTIHO-NTISSMGPSA-N. The full InChI is InChI=1S/C20H20ClN5OS.C2HF3O2/c21-18-6-4-14(28-18)2-1-8-23-16-7-9-26(20(16)27)11-13-3-5-15-17(10-13)24-12-25-19(15)22;3-2(4,5)1(6)7/h1-6,10,12,16,23H,7-9,11H2,(H2,22,24,25);(H,6,7)/t16-;/m0./s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 527.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70069371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).