2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one

C22H19N9O4S — CID 136506715

IUPAC2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
SMILESCC1([C@@H](O)c2nc3ccc4c(N)nsc4c3c(=O)[nH]2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O
InChIInChI=1S/C22H19N9O4S/c1-22(17(32)19-26-13-3-2-12-16(36-29-18(12)23)15(13)20(33)27-19)21(34)30(8-9-35-22)14-5-7-31(28-14)11-4-6-24-25-10-11/h2-7,10,17,32H,8-9H2,1H3,(H2,23,29)(H,26,27,33)/t17-,22?/m0/s1
InChIKeyPTAKUJNXGLUFMM-LBOXEOMUSA-N
MW505.52 g/mol
LogP0.95
Rot. Bonds4

About 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one

2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one (PubChem CID 136506715) has the molecular formula C22H19N9O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one.

Molecular Properties

Compound Name2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
PubChem CID136506715
Molecular FormulaC22H19N9O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Name2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
SMILESCC1([C@@H](O)c2nc3ccc4c(N)nsc4c3c(=O)[nH]2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O
InChIInChI=1S/C22H19N9O4S/c1-22(17(32)19-26-13-3-2-12-16(36-29-18(12)23)15(13)20(33)27-19)21(34)30(8-9-35-22)14-5-7-31(28-14)11-4-6-24-25-10-11/h2-7,10,17,32H,8-9H2,1H3,(H2,23,29)(H,26,27,33)/t17-,22?/m0/s1
InChIKeyPTAKUJNXGLUFMM-LBOXEOMUSA-N
XLogP0.95
TPSA178.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one with MolForge

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Related Compounds

2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
CID 137170289
(2S)-2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-2-methylmorpholin-3-one
CID 161193692
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide
CID 118496299
2-acetyloxy-2-[2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetic acid
CID 118511868
N-(3-amino-4-fluoro-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-2-yl]acetamide
CID 140697768
2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-3-one
CID 137157804
3-amino-7-propan-2-yl-8H-[1,2]thiazolo[5,4-f]quinazolin-9-one
CID 136960117
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
CID 137197788
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one
CID 137014914
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-(1-pyridin-3-ylpyrazol-3-yl)morpholin-2-yl]acetamide
CID 140697765
N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-2-methyl-3-oxo-4-[1-[6-(trideuteriomethoxy)pyridazin-4-yl]pyrazol-3-yl]morpholin-2-yl]acetamide
CID 140697655
N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)pyrazol-3-yl]-2-methyl-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140697689

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?
The IUPAC name of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one (CID 136506715) is 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one.
What is the SMILES notation for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?
The canonical SMILES for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one is CC1([C@@H](O)c2nc3ccc4c(N)nsc4c3c(=O)[nH]2)OCCN(c2ccn(-c3ccnnc3)n2)C1=O.
What is the InChIKey of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?
The InChIKey is PTAKUJNXGLUFMM-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H19N9O4S/c1-22(17(32)19-26-13-3-2-12-16(36-29-18(12)23)15(13)20(33)27-19)21(34)30(8-9-35-22)14-5-7-31(28-14)11-4-6-24-25-10-11/h2-7,10,17,32H,8-9H2,1H3,(H2,23,29)(H,26,27,33)/t17-,22?/m0/s1.
What are the key properties of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one has a molecular weight of 505.52 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one is sourced from PubChem (CID 136506715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).