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

C21H18FN7OS — CID 169073894

IUPAC[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-16-17(9-13)31-12-26-16)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
InChIKeyGLXOBAUWZZUWAU-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.08
Rot. Bonds4

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

[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 169073894) has the molecular formula C21H18FN7OS and a molecular weight of 435.49 g/mol. Its IUPAC name is [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID169073894
Molecular FormulaC21H18FN7OS
Molecular Weight435.49 g/mol
Exact Mass435.13
IUPAC Name[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-16-17(9-13)31-12-26-16)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
InChIKeyGLXOBAUWZZUWAU-UHFFFAOYSA-N
XLogP3.08
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 169073894) is [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCNCC1.
What is the InChIKey of [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is GLXOBAUWZZUWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-16-17(9-13)31-12-26-16)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28).
What are the key properties of [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 435.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 169073894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).