[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride

C20H18ClFN8OS — CID 171349009

IUPAC[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cnc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C20H17FN8OS.ClH/c21-14-10-25-20(27-17(14)12-1-2-16-15(7-12)26-11-31-16)28-19-23-8-13(9-24-19)18(30)29-5-3-22-4-6-29;/h1-2,7-11,22H,3-6H2,(H,23,24,25,27,28);1H
InChIKeyVTXDLNKJZAWKMF-UHFFFAOYSA-N
MW472.94 g/mol
LogP2.89
Rot. Bonds4

About [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride

[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 171349009) has the molecular formula C20H18ClFN8OS and a molecular weight of 472.94 g/mol. Its IUPAC name is [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID171349009
Molecular FormulaC20H18ClFN8OS
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC Name[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cnc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C20H17FN8OS.ClH/c21-14-10-25-20(27-17(14)12-1-2-16-15(7-12)26-11-31-16)28-19-23-8-13(9-24-19)18(30)29-5-3-22-4-6-29;/h1-2,7-11,22H,3-6H2,(H,23,24,25,27,28);1H
InChIKeyVTXDLNKJZAWKMF-UHFFFAOYSA-N
XLogP2.89
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride (CID 171349009) is [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(c1cnc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1.
What is the InChIKey of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is VTXDLNKJZAWKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8OS.ClH/c21-14-10-25-20(27-17(14)12-1-2-16-15(7-12)26-11-31-16)28-19-23-8-13(9-24-19)18(30)29-5-3-22-4-6-29;/h1-2,7-11,22H,3-6H2,(H,23,24,25,27,28);1H.
What are the key properties of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride?
[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 472.94 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 171349009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).