N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine

C23H28FN7S — CID 67454051

IUPACN-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine
SMILESCN1CCN(Cc2cnc(-c3ccc(NCC4(c5ncccc5F)CCC4)nn3)s2)CC1
InChIInChI=1S/C23H28FN7S/c1-30-10-12-31(13-11-30)15-17-14-26-22(32-17)19-5-6-20(29-28-19)27-16-23(7-3-8-23)21-18(24)4-2-9-25-21/h2,4-6,9,14H,3,7-8,10-13,15-16H2,1H3,(H,27,29)
InChIKeyTWLWIQVLXKMOPU-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.42
Rot. Bonds7

About N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine

N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine (PubChem CID 67454051) has the molecular formula C23H28FN7S and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine
PubChem CID67454051
Molecular FormulaC23H28FN7S
Molecular Weight453.59 g/mol
Exact Mass453.21
IUPAC NameN-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine
SMILESCN1CCN(Cc2cnc(-c3ccc(NCC4(c5ncccc5F)CCC4)nn3)s2)CC1
InChIInChI=1S/C23H28FN7S/c1-30-10-12-31(13-11-30)15-17-14-26-22(32-17)19-5-6-20(29-28-19)27-16-23(7-3-8-23)21-18(24)4-2-9-25-21/h2,4-6,9,14H,3,7-8,10-13,15-16H2,1H3,(H,27,29)
InChIKeyTWLWIQVLXKMOPU-UHFFFAOYSA-N
XLogP3.42
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine?
The IUPAC name of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine (CID 67454051) is N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine.
What is the SMILES notation for N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine?
The canonical SMILES for N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine is CN1CCN(Cc2cnc(-c3ccc(NCC4(c5ncccc5F)CCC4)nn3)s2)CC1.
What is the InChIKey of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine?
The InChIKey is TWLWIQVLXKMOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7S/c1-30-10-12-31(13-11-30)15-17-14-26-22(32-17)19-5-6-20(29-28-19)27-16-23(7-3-8-23)21-18(24)4-2-9-25-21/h2,4-6,9,14H,3,7-8,10-13,15-16H2,1H3,(H,27,29).
What are the key properties of N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine?
N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine has a molecular weight of 453.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyridazin-3-amine is sourced from PubChem (CID 67454051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).