N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide

C23H25N7O4S — CID 54576037

IUPACN'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide
SMILESO=C(CCCCC(=O)Nc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)NO
InChIInChI=1S/C23H25N7O4S/c31-18(6-1-2-7-19(32)29-33)26-20-12-17-21(35-20)23(30-8-10-34-11-9-30)27-22(25-17)14-4-3-5-16-15(14)13-24-28-16/h3-5,12-13,33H,1-2,6-11H2,(H,24,28)(H,26,31)(H,29,32)
InChIKeyUSMJTMUFEQPBLJ-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.08
Rot. Bonds8

About N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide

N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide (PubChem CID 54576037) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide
PubChem CID54576037
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC NameN'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide
SMILESO=C(CCCCC(=O)Nc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)NO
InChIInChI=1S/C23H25N7O4S/c31-18(6-1-2-7-19(32)29-33)26-20-12-17-21(35-20)23(30-8-10-34-11-9-30)27-22(25-17)14-4-3-5-16-15(14)13-24-28-16/h3-5,12-13,33H,1-2,6-11H2,(H,24,28)(H,26,31)(H,29,32)
InChIKeyUSMJTMUFEQPBLJ-UHFFFAOYSA-N
XLogP3.08
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indazol-4-yl)-4-morpholin-4-yl-N-phenylthieno[3,2-d]pyrimidin-6-amine
CID 59592927
acetylene;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-amine
CID 143572406
4-[6-chloro-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59592910
4-[6-ethenyl-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 70310200
N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide
CID 54575109
ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate
CID 66977493
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]methanesulfonamide
CID 59592859
N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]prop-2-enamide
CID 58441455
1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone
CID 59593152
2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonitrile
CID 59592848
N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide
CID 59474334
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyridine-3-carboxamide
CID 59592942

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide?
The IUPAC name of N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide (CID 54576037) is N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide.
What is the SMILES notation for N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide?
The canonical SMILES for N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide is O=C(CCCCC(=O)Nc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)NO.
What is the InChIKey of N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide?
The InChIKey is USMJTMUFEQPBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c31-18(6-1-2-7-19(32)29-33)26-20-12-17-21(35-20)23(30-8-10-34-11-9-30)27-22(25-17)14-4-3-5-16-15(14)13-24-28-16/h3-5,12-13,33H,1-2,6-11H2,(H,24,28)(H,26,31)(H,29,32).
What are the key properties of N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide?
N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide has a molecular weight of 495.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]hexanediamide is sourced from PubChem (CID 54576037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).