[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone

C22H21FN8OS — CID 171348088

IUPAC[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C22H21FN8OS/c1-2-30-5-7-31(8-6-30)20(32)15-10-24-21(25-11-15)29-22-26-12-16(23)19(28-22)14-3-4-18-17(9-14)27-13-33-18/h3-4,9-13H,2,5-8H2,1H3,(H,24,25,26,28,29)
InChIKeyRJABMGKNVKJZHS-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.20
Rot. Bonds5

About [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone

[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 171348088) has the molecular formula C22H21FN8OS and a molecular weight of 464.53 g/mol. Its IUPAC name is [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID171348088
Molecular FormulaC22H21FN8OS
Molecular Weight464.53 g/mol
Exact Mass464.15
IUPAC Name[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C22H21FN8OS/c1-2-30-5-7-31(8-6-30)20(32)15-10-24-21(25-11-15)29-22-26-12-16(23)19(28-22)14-3-4-18-17(9-14)27-13-33-18/h3-4,9-13H,2,5-8H2,1H3,(H,24,25,26,28,29)
InChIKeyRJABMGKNVKJZHS-UHFFFAOYSA-N
XLogP3.20
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
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]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone (CID 171348088) is [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is RJABMGKNVKJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8OS/c1-2-30-5-7-31(8-6-30)20(32)15-10-24-21(25-11-15)29-22-26-12-16(23)19(28-22)14-3-4-18-17(9-14)27-13-33-18/h3-4,9-13H,2,5-8H2,1H3,(H,24,25,26,28,29).
What are the key properties of [2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 464.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 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]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 171348088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).