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

C18H18ClN7OS — CID 118573839

IUPAC3-(3-aminopropyl)-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)n1CCCN
InChIInChI=1S/C18H18ClN7OS/c1-10(24-15-14-17(22-8-21-15)28-9-23-14)16-25-12-5-2-4-11(19)13(12)18(27)26(16)7-3-6-20/h2,4-5,8-10H,3,6-7,20H2,1H3,(H,21,22,24)/t10-/m0/s1
InChIKeyJYEWFZCBQKZXAD-JTQLQIEISA-N
MW415.91 g/mol
LogP2.97
Rot. Bonds6

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

3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (PubChem CID 118573839) has the molecular formula C18H18ClN7OS and a molecular weight of 415.91 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
PubChem CID118573839
Molecular FormulaC18H18ClN7OS
Molecular Weight415.91 g/mol
Exact Mass415.10
IUPAC Name3-(3-aminopropyl)-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)n1CCCN
InChIInChI=1S/C18H18ClN7OS/c1-10(24-15-14-17(22-8-21-15)28-9-23-14)16-25-12-5-2-4-11(19)13(12)18(27)26(16)7-3-6-20/h2,4-5,8-10H,3,6-7,20H2,1H3,(H,21,22,24)/t10-/m0/s1
InChIKeyJYEWFZCBQKZXAD-JTQLQIEISA-N
XLogP2.97
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (CID 118573839) is 3-(3-aminopropyl)-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-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(3-aminopropyl)-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)n1CCCN.
What is the InChIKey of 3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The InChIKey is JYEWFZCBQKZXAD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClN7OS/c1-10(24-15-14-17(22-8-21-15)28-9-23-14)16-25-12-5-2-4-11(19)13(12)18(27)26(16)7-3-6-20/h2,4-5,8-10H,3,6-7,20H2,1H3,(H,21,22,24)/t10-/m0/s1.
What are the key properties of 3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one has a molecular weight of 415.91 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118573839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).