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

C27H30N6O4S — CID 136983936

IUPAC5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCC(c3cccnc3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H30N6O4S/c34-14-17-12-19(23(36)22(17)35)29-24-21(26-30-18-5-1-2-6-20(18)38-26)25(37)32-27(31-24)33-10-7-15(8-11-33)16-4-3-9-28-13-16/h1-6,9,13,15,17,19,22-23,34-36H,7-8,10-12,14H2,(H2,29,31,32,37)/t17-,19-,22-,23+/m1/s1
InChIKeyDAPIAACENCJLTD-BAJOOJPFSA-N
MW534.64 g/mol
LogP2.34
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136983936) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136983936
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCC(c3cccnc3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H30N6O4S/c34-14-17-12-19(23(36)22(17)35)29-24-21(26-30-18-5-1-2-6-20(18)38-26)25(37)32-27(31-24)33-10-7-15(8-11-33)16-4-3-9-28-13-16/h1-6,9,13,15,17,19,22-23,34-36H,7-8,10-12,14H2,(H2,29,31,32,37)/t17-,19-,22-,23+/m1/s1
InChIKeyDAPIAACENCJLTD-BAJOOJPFSA-N
XLogP2.34
TPSA147.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 136983936) is 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one is O=c1[nH]c(N2CCC(c3cccnc3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is DAPIAACENCJLTD-BAJOOJPFSA-N. The full InChI is InChI=1S/C27H30N6O4S/c34-14-17-12-19(23(36)22(17)35)29-24-21(26-30-18-5-1-2-6-20(18)38-26)25(37)32-27(31-24)33-10-7-15(8-11-33)16-4-3-9-28-13-16/h1-6,9,13,15,17,19,22-23,34-36H,7-8,10-12,14H2,(H2,29,31,32,37)/t17-,19-,22-,23+/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 534.64 g/mol, XLogP of 2.34, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-3-ylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136983936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).