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

C20H20ClN7OS — CID 118573916

IUPAC3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one
SMILESNCCCn1c([C@@H](Nc2ncnc3scnc23)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C20H20ClN7OS/c21-12-3-1-4-13-14(12)20(29)28(8-2-7-22)18(26-13)15(11-5-6-11)27-17-16-19(24-9-23-17)30-10-25-16/h1,3-4,9-11,15H,2,5-8,22H2,(H,23,24,27)/t15-/m0/s1
InChIKeyDNWXCIODCKXDCW-HNNXBMFYSA-N
MW441.95 g/mol
LogP3.36
Rot. Bonds7

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

3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one (PubChem CID 118573916) has the molecular formula C20H20ClN7OS and a molecular weight of 441.95 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one
PubChem CID118573916
Molecular FormulaC20H20ClN7OS
Molecular Weight441.95 g/mol
Exact Mass441.11
IUPAC Name3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one
SMILESNCCCn1c([C@@H](Nc2ncnc3scnc23)C2CC2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C20H20ClN7OS/c21-12-3-1-4-13-14(12)20(29)28(8-2-7-22)18(26-13)15(11-5-6-11)27-17-16-19(24-9-23-17)30-10-25-16/h1,3-4,9-11,15H,2,5-8,22H2,(H,23,24,27)/t15-/m0/s1
InChIKeyDNWXCIODCKXDCW-HNNXBMFYSA-N
XLogP3.36
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 53.36
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-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one?
The IUPAC name of 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one (CID 118573916) is 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one?
The canonical SMILES for 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one is NCCCn1c([C@@H](Nc2ncnc3scnc23)C2CC2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one?
The InChIKey is DNWXCIODCKXDCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClN7OS/c21-12-3-1-4-13-14(12)20(29)28(8-2-7-22)18(26-13)15(11-5-6-11)27-17-16-19(24-9-23-17)30-10-25-16/h1,3-4,9-11,15H,2,5-8,22H2,(H,23,24,27)/t15-/m0/s1.
What are the key properties of 3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one?
3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one has a molecular weight of 441.95 g/mol, XLogP of 3.36, 7 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-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one is sourced from PubChem (CID 118573916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).