N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide

C27H35N9O4S2 — CID 54575107

IUPACN-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCC(=O)NO)CC4)c3s2)CC1
InChIInChI=1S/C27H35N9O4S2/c1-42(39,40)36-14-10-34(11-15-36)18-19-16-23-25(41-19)27(35-12-8-33(9-13-35)7-3-6-24(37)32-38)30-26(29-23)20-4-2-5-22-21(20)17-28-31-22/h2,4-5,16-17,38H,3,6-15,18H2,1H3,(H,28,31)(H,32,37)
InChIKeyPWIUNKQDFKNOHO-UHFFFAOYSA-N
MW613.77 g/mol
LogP1.72
Rot. Bonds9

About N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide

N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide (PubChem CID 54575107) has the molecular formula C27H35N9O4S2 and a molecular weight of 613.77 g/mol. Its IUPAC name is N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide
PubChem CID54575107
Molecular FormulaC27H35N9O4S2
Molecular Weight613.77 g/mol
Exact Mass613.23
IUPAC NameN-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCC(=O)NO)CC4)c3s2)CC1
InChIInChI=1S/C27H35N9O4S2/c1-42(39,40)36-14-10-34(11-15-36)18-19-16-23-25(41-19)27(35-12-8-33(9-13-35)7-3-6-24(37)32-38)30-26(29-23)20-4-2-5-22-21(20)17-28-31-22/h2,4-5,16-17,38H,3,6-15,18H2,1H3,(H,28,31)(H,32,37)
InChIKeyPWIUNKQDFKNOHO-UHFFFAOYSA-N
XLogP1.72
TPSA150.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide?
The IUPAC name of N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide (CID 54575107) is N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide?
The canonical SMILES for N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCC(=O)NO)CC4)c3s2)CC1.
What is the InChIKey of N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide?
The InChIKey is PWIUNKQDFKNOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O4S2/c1-42(39,40)36-14-10-34(11-15-36)18-19-16-23-25(41-19)27(35-12-8-33(9-13-35)7-3-6-24(37)32-38)30-26(29-23)20-4-2-5-22-21(20)17-28-31-22/h2,4-5,16-17,38H,3,6-15,18H2,1H3,(H,28,31)(H,32,37).
What are the key properties of N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide?
N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide has a molecular weight of 613.77 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide is sourced from PubChem (CID 54575107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).