7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one

C22H26N5O2PS — CID 166930025

IUPAC7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one
SMILESC[C@@H]1CN(c2ccc3nc(-c4c(O)c5sccc5n(CP)c4=O)[nH]c3c2)C[C@H](C)N1C
InChIInChI=1S/C22H26N5O2PS/c1-12-9-26(10-13(2)25(12)3)14-4-5-15-16(8-14)24-21(23-15)18-19(28)20-17(6-7-31-20)27(11-30)22(18)29/h4-8,12-13,28H,9-11,30H2,1-3H3,(H,23,24)/t12-,13+
InChIKeyKXSPFDNRPCEYFA-BETUJISGSA-N
MW455.52 g/mol
LogP3.67
Rot. Bonds3

About 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one

7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one (PubChem CID 166930025) has the molecular formula C22H26N5O2PS and a molecular weight of 455.52 g/mol. Its IUPAC name is 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one
PubChem CID166930025
Molecular FormulaC22H26N5O2PS
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one
SMILESC[C@@H]1CN(c2ccc3nc(-c4c(O)c5sccc5n(CP)c4=O)[nH]c3c2)C[C@H](C)N1C
InChIInChI=1S/C22H26N5O2PS/c1-12-9-26(10-13(2)25(12)3)14-4-5-15-16(8-14)24-21(23-15)18-19(28)20-17(6-7-31-20)27(11-30)22(18)29/h4-8,12-13,28H,9-11,30H2,1-3H3,(H,23,24)/t12-,13+
InChIKeyKXSPFDNRPCEYFA-BETUJISGSA-N
XLogP3.67
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-(phosphanylmethyl)thieno[2,3-b]pyridin-6-one
CID 154937246
7-hydroxy-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
CID 137131972
6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 137297808
2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90030916
4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
CID 137292823
N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031315
3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394565
3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394563
4-amino-5-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-7H-thieno[2,3-b]pyridin-6-one
CID 145214385
4-methyl-3-[6-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyridin-2-one
CID 137146398
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-thiophen-3-yl-1H-pyrrol-3-yl]ethanone
CID 154688882
4-amino-5-fluoro-8-hydroxy-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 167713312

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one (CID 166930025) is 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one is C[C@@H]1CN(c2ccc3nc(-c4c(O)c5sccc5n(CP)c4=O)[nH]c3c2)C[C@H](C)N1C.
What is the InChIKey of 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one?
The InChIKey is KXSPFDNRPCEYFA-BETUJISGSA-N. The full InChI is InChI=1S/C22H26N5O2PS/c1-12-9-26(10-13(2)25(12)3)14-4-5-15-16(8-14)24-21(23-15)18-19(28)20-17(6-7-31-20)27(11-30)22(18)29/h4-8,12-13,28H,9-11,30H2,1-3H3,(H,23,24)/t12-,13+.
What are the key properties of 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one?
7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one has a molecular weight of 455.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(phosphanylmethyl)-6-[6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-benzimidazol-2-yl]thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 166930025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).