[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

C23H22FN7OS — CID 171355557

IUPAC[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H22FN7OS/c1-2-30-7-9-31(10-8-30)22(32)16-4-6-20(25-12-16)28-23-26-13-17(24)21(29-23)15-3-5-19-18(11-15)27-14-33-19/h3-6,11-14H,2,7-10H2,1H3,(H,25,26,28,29)
InChIKeyOKTYOQDCSIQOTQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.81
Rot. Bonds5

About [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone

[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 171355557) has the molecular formula C23H22FN7OS and a molecular weight of 463.54 g/mol. Its IUPAC name is [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID171355557
Molecular FormulaC23H22FN7OS
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC Name[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H22FN7OS/c1-2-30-7-9-31(10-8-30)22(32)16-4-6-20(25-12-16)28-23-26-13-17(24)21(29-23)15-3-5-19-18(11-15)27-14-33-19/h3-6,11-14H,2,7-10H2,1H3,(H,25,26,28,29)
InChIKeyOKTYOQDCSIQOTQ-UHFFFAOYSA-N
XLogP3.81
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 171355557) is [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is OKTYOQDCSIQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c1-2-30-7-9-31(10-8-30)22(32)16-4-6-20(25-12-16)28-23-26-13-17(24)21(29-23)15-3-5-19-18(11-15)27-14-33-19/h3-6,11-14H,2,7-10H2,1H3,(H,25,26,28,29).
What are the key properties of [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 463.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 171355557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).