(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol

C24H24ClN5O2S — CID 88872435

IUPAC(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@@H]1C[C@@H](O)[C@H](Nc2nc(NCc3ccccc3)nc(Cl)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H24ClN5O2S/c25-21-20(23-28-16-8-4-5-9-19(16)33-23)22(27-17-10-15(13-31)11-18(17)32)30-24(29-21)26-12-14-6-2-1-3-7-14/h1-9,15,17-18,31-32H,10-13H2,(H2,26,27,29,30)/t15-,17+,18+/m0/s1
InChIKeyZYXRQAHRAFRPPR-CGTJXYLNSA-N
MW482.01 g/mol
LogP4.56
Rot. Bonds7

About (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol

(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 88872435) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
PubChem CID88872435
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@@H]1C[C@@H](O)[C@H](Nc2nc(NCc3ccccc3)nc(Cl)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H24ClN5O2S/c25-21-20(23-28-16-8-4-5-9-19(16)33-23)22(27-17-10-15(13-31)11-18(17)32)30-24(29-21)26-12-14-6-2-1-3-7-14/h1-9,15,17-18,31-32H,10-13H2,(H2,26,27,29,30)/t15-,17+,18+/m0/s1
InChIKeyZYXRQAHRAFRPPR-CGTJXYLNSA-N
XLogP4.56
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (CID 88872435) is (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is OC[C@@H]1C[C@@H](O)[C@H](Nc2nc(NCc3ccccc3)nc(Cl)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is ZYXRQAHRAFRPPR-CGTJXYLNSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c25-21-20(23-28-16-8-4-5-9-19(16)33-23)22(27-17-10-15(13-31)11-18(17)32)30-24(29-21)26-12-14-6-2-1-3-7-14/h1-9,15,17-18,31-32H,10-13H2,(H2,26,27,29,30)/t15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 482.01 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 88872435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).