[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol

C24H25N5O2S — CID 137448107

IUPAC[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol
SMILESCOc1cc(Nc2cc(NC3CCC(CO)C3)c(-c3nc4ccccc4s3)cn2)ccn1
InChIInChI=1S/C24H25N5O2S/c1-31-23-11-17(8-9-25-23)28-22-12-20(27-16-7-6-15(10-16)14-30)18(13-26-22)24-29-19-4-2-3-5-21(19)32-24/h2-5,8-9,11-13,15-16,30H,6-7,10,14H2,1H3,(H2,25,26,27,28)
InChIKeyPCDMCSARUBLAEK-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.08
Rot. Bonds7

About [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol

[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol (PubChem CID 137448107) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol
PubChem CID137448107
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol
SMILESCOc1cc(Nc2cc(NC3CCC(CO)C3)c(-c3nc4ccccc4s3)cn2)ccn1
InChIInChI=1S/C24H25N5O2S/c1-31-23-11-17(8-9-25-23)28-22-12-20(27-16-7-6-15(10-16)14-30)18(13-26-22)24-29-19-4-2-3-5-21(19)32-24/h2-5,8-9,11-13,15-16,30H,6-7,10,14H2,1H3,(H2,25,26,27,28)
InChIKeyPCDMCSARUBLAEK-UHFFFAOYSA-N
XLogP5.08
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol with MolForge

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Related Compounds

[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol
CID 144605955
2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol
CID 137448020
[3-[[2-[(2-methoxy-4-pyridinyl)amino]-5-pyrazol-1-yl-1,4-dihydropyrimidin-6-yl]amino]cyclopentyl]methanol
CID 163268562
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643961
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol
CID 143946734
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 137296169
2-[[5-(1,3-benzothiazol-2-yl)-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 123195016
[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643890

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol (CID 137448107) is [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol is COc1cc(Nc2cc(NC3CCC(CO)C3)c(-c3nc4ccccc4s3)cn2)ccn1.
What is the InChIKey of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol?
The InChIKey is PCDMCSARUBLAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-31-23-11-17(8-9-25-23)28-22-12-20(27-16-7-6-15(10-16)14-30)18(13-26-22)24-29-19-4-2-3-5-21(19)32-24/h2-5,8-9,11-13,15-16,30H,6-7,10,14H2,1H3,(H2,25,26,27,28).
What are the key properties of [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol?
[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol has a molecular weight of 447.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol is sourced from PubChem (CID 137448107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).