N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine

C27H20N6OS — CID 24983255

IUPACN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1
InChIInChI=1S/C27H20N6OS/c1-28-26-30-16-14-21(31-26)19-9-6-15-29-25(19)34-23-13-12-20(17-7-2-3-8-18(17)23)32-27-33-22-10-4-5-11-24(22)35-27/h2-16H,1H3,(H,32,33)(H,28,30,31)
InChIKeyVQRJYECHVOWPDV-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.88
Rot. Bonds6

About N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine (PubChem CID 24983255) has the molecular formula C27H20N6OS and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine
PubChem CID24983255
Molecular FormulaC27H20N6OS
Molecular Weight476.57 g/mol
Exact Mass476.14
IUPAC NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1
InChIInChI=1S/C27H20N6OS/c1-28-26-30-16-14-21(31-26)19-9-6-15-29-25(19)34-23-13-12-20(17-7-2-3-8-18(17)23)32-27-33-22-10-4-5-11-24(22)35-27/h2-16H,1H3,(H,32,33)(H,28,30,31)
InChIKeyVQRJYECHVOWPDV-UHFFFAOYSA-N
XLogP6.88
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine (CID 24983255) is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1.
What is the InChIKey of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine?
The InChIKey is VQRJYECHVOWPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6OS/c1-28-26-30-16-14-21(31-26)19-9-6-15-29-25(19)34-23-13-12-20(17-7-2-3-8-18(17)23)32-27-33-22-10-4-5-11-24(22)35-27/h2-16H,1H3,(H,32,33)(H,28,30,31).
What are the key properties of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine?
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine has a molecular weight of 476.57 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 24983255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).