5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

C25H26N6O2S — CID 136983995

IUPAC5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N[C@H]2c3ccccc3C[C@@H]2O)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H26N6O2S/c32-18-12-14-6-1-2-8-16(14)21(18)29-25-30-22(27-15-7-5-11-26-13-15)20(23(33)31-25)24-28-17-9-3-4-10-19(17)34-24/h1-4,6,8-10,15,18,21,26,32H,5,7,11-13H2,(H3,27,29,30,31,33)/t15?,18-,21-/m0/s1
InChIKeyYHBLANNHKMSAAM-BXOUEOBVSA-N
MW474.59 g/mol
LogP3.28
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136983995) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136983995
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N[C@H]2c3ccccc3C[C@@H]2O)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H26N6O2S/c32-18-12-14-6-1-2-8-16(14)21(18)29-25-30-22(27-15-7-5-11-26-13-15)20(23(33)31-25)24-28-17-9-3-4-10-19(17)34-24/h1-4,6,8-10,15,18,21,26,32H,5,7,11-13H2,(H3,27,29,30,31,33)/t15?,18-,21-/m0/s1
InChIKeyYHBLANNHKMSAAM-BXOUEOBVSA-N
XLogP3.28
TPSA114.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508751
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137100638
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984073
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 159501930
5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 161185303

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (CID 136983995) is 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is O=c1[nH]c(N[C@H]2c3ccccc3C[C@@H]2O)nc(NC2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is YHBLANNHKMSAAM-BXOUEOBVSA-N. The full InChI is InChI=1S/C25H26N6O2S/c32-18-12-14-6-1-2-8-16(14)21(18)29-25-30-22(27-15-7-5-11-26-13-15)20(23(33)31-25)24-28-17-9-3-4-10-19(17)34-24/h1-4,6,8-10,15,18,21,26,32H,5,7,11-13H2,(H3,27,29,30,31,33)/t15?,18-,21-/m0/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 474.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136983995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).