5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one

C26H29N7OS — CID 136508751

IUPAC5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N7OS/c34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34)/t18-/m1/s1
InChIKeyBJMLCZXQBMMDAF-GOSISDBHSA-N
MW487.63 g/mol
LogP3.99
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136508751) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
PubChem CID136508751
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N7OS/c34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34)/t18-/m1/s1
InChIKeyBJMLCZXQBMMDAF-GOSISDBHSA-N
XLogP3.99
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137100638
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 136504505
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
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-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
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
(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 136508837
5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride
CID 159480487
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-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136983995

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 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) is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is BJMLCZXQBMMDAF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N7OS/c34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34)/t18-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 487.63 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136508751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).