3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one

C20H22ClN7OS — CID 118573778

IUPAC3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1CCC(C)(C)N
InChIInChI=1S/C20H22ClN7OS/c1-11(26-16-15-18(24-9-23-16)30-10-25-15)17-27-13-6-4-5-12(21)14(13)19(29)28(17)8-7-20(2,3)22/h4-6,9-11H,7-8,22H2,1-3H3,(H,23,24,26)/t11-/m0/s1
InChIKeySADBYNXIAUTYLU-NSHDSACASA-N
MW443.96 g/mol
LogP3.75
Rot. Bonds6

About 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one

3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (PubChem CID 118573778) has the molecular formula C20H22ClN7OS and a molecular weight of 443.96 g/mol. Its IUPAC name is 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
PubChem CID118573778
Molecular FormulaC20H22ClN7OS
Molecular Weight443.96 g/mol
Exact Mass443.13
IUPAC Name3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1CCC(C)(C)N
InChIInChI=1S/C20H22ClN7OS/c1-11(26-16-15-18(24-9-23-16)30-10-25-15)17-27-13-6-4-5-12(21)14(13)19(29)28(17)8-7-20(2,3)22/h4-6,9-11H,7-8,22H2,1-3H3,(H,23,24,26)/t11-/m0/s1
InChIKeySADBYNXIAUTYLU-NSHDSACASA-N
XLogP3.75
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (CID 118573778) is 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1CCC(C)(C)N.
What is the InChIKey of 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The InChIKey is SADBYNXIAUTYLU-NSHDSACASA-N. The full InChI is InChI=1S/C20H22ClN7OS/c1-11(26-16-15-18(24-9-23-16)30-10-25-15)17-27-13-6-4-5-12(21)14(13)19(29)28(17)8-7-20(2,3)22/h4-6,9-11H,7-8,22H2,1-3H3,(H,23,24,26)/t11-/m0/s1.
What are the key properties of 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one has a molecular weight of 443.96 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118573778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).