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

C25H28N8OS — CID 136983912

IUPAC5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCN(c3cccnc3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H28N8OS/c34-23-21(24-29-19-7-1-2-8-20(19)35-24)22(28-17-5-3-9-26-15-17)30-25(31-23)33-13-11-32(12-14-33)18-6-4-10-27-16-18/h1-2,4,6-8,10,16-17,26H,3,5,9,11-15H2,(H2,28,30,31,34)/t17-/m1/s1
InChIKeyUEVURFJPAJDOMY-QGZVFWFLSA-N
MW488.62 g/mol
LogP2.93
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136983912) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID136983912
Molecular FormulaC25H28N8OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCN(c3cccnc3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H28N8OS/c34-23-21(24-29-19-7-1-2-8-20(19)35-24)22(28-17-5-3-9-26-15-17)30-25(31-23)33-13-11-32(12-14-33)18-6-4-10-27-16-18/h1-2,4,6-8,10,16-17,26H,3,5,9,11-15H2,(H2,28,30,31,34)/t17-/m1/s1
InChIKeyUEVURFJPAJDOMY-QGZVFWFLSA-N
XLogP2.93
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 136983912) is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one is O=c1[nH]c(N2CCN(c3cccnc3)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-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is UEVURFJPAJDOMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28N8OS/c34-23-21(24-29-19-7-1-2-8-20(19)35-24)22(28-17-5-3-9-26-15-17)30-25(31-23)33-13-11-32(12-14-33)18-6-4-10-27-16-18/h1-2,4,6-8,10,16-17,26H,3,5,9,11-15H2,(H2,28,30,31,34)/t17-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 488.62 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136983912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).