4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C20H18FN7S — CID 156779616

IUPAC4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1
InChIInChI=1S/C20H18FN7S/c21-15-11-24-20(27-19(15)13-1-3-16-17(9-13)29-12-25-16)26-18-4-2-14(10-23-18)28-7-5-22-6-8-28/h1-4,9-12,22H,5-8H2,(H,23,24,26,27)
InChIKeyRRJNXBNVQSVJBA-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.44
Rot. Bonds4

About 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 156779616) has the molecular formula C20H18FN7S and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID156779616
Molecular FormulaC20H18FN7S
Molecular Weight407.48 g/mol
Exact Mass407.13
IUPAC Name4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1
InChIInChI=1S/C20H18FN7S/c21-15-11-24-20(27-19(15)13-1-3-16-17(9-13)29-12-25-16)26-18-4-2-14(10-23-18)28-7-5-22-6-8-28/h1-4,9-12,22H,5-8H2,(H,23,24,26,27)
InChIKeyRRJNXBNVQSVJBA-UHFFFAOYSA-N
XLogP3.44
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 156779616) is 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is RRJNXBNVQSVJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7S/c21-15-11-24-20(27-19(15)13-1-3-16-17(9-13)29-12-25-16)26-18-4-2-14(10-23-18)28-7-5-22-6-8-28/h1-4,9-12,22H,5-8H2,(H,23,24,26,27).
What are the key properties of 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 407.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 156779616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).