N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine

C26H29FN8S — CID 169073900

IUPACN-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESFc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1
InChIInChI=1S/C26H29FN8S/c27-20-15-30-25(33-23-8-5-17(14-29-23)16-35-11-9-28-10-12-35)34-24(20)18-6-7-21-22(13-18)36-26(32-21)31-19-3-1-2-4-19/h5-8,13-15,19,28H,1-4,9-12,16H2,(H,31,32)(H,29,30,33,34)
InChIKeyAUSDRYPYNGBOOX-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.79
Rot. Bonds7

About N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine

N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 169073900) has the molecular formula C26H29FN8S and a molecular weight of 504.64 g/mol. Its IUPAC name is N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID169073900
Molecular FormulaC26H29FN8S
Molecular Weight504.64 g/mol
Exact Mass504.22
IUPAC NameN-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESFc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1
InChIInChI=1S/C26H29FN8S/c27-20-15-30-25(33-23-8-5-17(14-29-23)16-35-11-9-28-10-12-35)34-24(20)18-6-7-21-22(13-18)36-26(32-21)31-19-3-1-2-4-19/h5-8,13-15,19,28H,1-4,9-12,16H2,(H,31,32)(H,29,30,33,34)
InChIKeyAUSDRYPYNGBOOX-UHFFFAOYSA-N
XLogP4.79
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (CID 169073900) is N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine is Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1.
What is the InChIKey of N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is AUSDRYPYNGBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8S/c27-20-15-30-25(33-23-8-5-17(14-29-23)16-35-11-9-28-10-12-35)34-24(20)18-6-7-21-22(13-18)36-26(32-21)31-19-3-1-2-4-19/h5-8,13-15,19,28H,1-4,9-12,16H2,(H,31,32)(H,29,30,33,34).
What are the key properties of N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 504.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169073900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).